NP-MRD: Showing NP-Card for 1H-Pyrrole-2-carboxamide (NP0331204)

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Record Information

Version

1.0

Created at

2022-12-13 17:53:26 UTC

Updated at

2024-04-19 09:32:45 UTC

NP-MRD ID

NP0331204

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1H-Pyrrole-2-carboxamide

Description

Based on a literature review very few articles have been published on 1H-Pyrrole-2-carboxamide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117263D          

 14 14  0  0  0  0            999 V2000
   -2.5244    0.1379   -0.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -0.7814    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -2.0084    0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -0.3361    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    0.9956   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    1.0817   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -0.2221    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -1.0311    0.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -0.1020   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    1.0643    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    1.8218   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    1.9710   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.5171    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334   -2.0741    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331204

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=O)C1=C([H])C([H])=C([H])N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O/c6-5(8)4-2-1-3-7-4/h1-3,7H,(H2,6,8)

> <INCHI_KEY>
RLOQBKJCOAXOLR-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O

> <MOLECULAR_WEIGHT>
110.116

> <EXACT_MASS>
110.048012821

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.869796429796269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-pyrrole-2-carboxamide

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.17622865333333335

> <ALOGPS_LOGS>
0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.143352374863952

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.906517584107238

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7800076695071753

> <JCHEM_POLAR_SURFACE_AREA>
58.88

> <JCHEM_REFRACTIVITY>
29.772699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-pyrrole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  N   UNK     0      -2.524   0.138  -0.049  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.449  -0.781   0.041  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.688  -2.008   0.136  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.063  -0.336   0.026  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.337   0.996  -0.075  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.712   1.082  -0.061  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.152  -0.222   0.050  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.069  -1.031   0.099  0.00  0.00           N+0
HETATM    9  H   UNK     0      -3.374  -0.102  -0.574  0.00  0.00           H+0
HETATM   10  H   UNK     0      -2.478   1.064   0.409  0.00  0.00           H+0
HETATM   11  H   UNK     0      -0.360   1.822  -0.152  0.00  0.00           H+0
HETATM   12  H   UNK     0       2.324   1.971  -0.124  0.00  0.00           H+0
HETATM   13  H   UNK     0       3.207  -0.517   0.090  0.00  0.00           H+0
HETATM   14  H   UNK     0       1.133  -2.074   0.184  0.00  0.00           H+0
CONECT    1    2    9   10                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    4   14                                                  
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅H₆N₂O

Average Mass

110.1160 Da

Monoisotopic Mass

110.04801 Da

IUPAC Name

1H-pyrrole-2-carboxamide

Traditional Name

1H-pyrrole-2-carboxamide

CAS Registry Number

Not Available

SMILES

[H]N([H])C(=O)C1=C([H])C([H])=C([H])N1[H]

InChI Identifier

InChI=1S/C5H6N2O/c6-5(8)4-2-1-3-7-4/h1-3,7H,(H2,6,8)

InChI Key

RLOQBKJCOAXOLR-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹³C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental)	ravishankar@niist.res.in	Not Available	Not Available	2022-12-13	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	ravishankar@niist.res.in	Not Available	Not Available	2022-12-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500.23 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.8 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.21	ALOGPS
logP	-0.18	ChemAxon
logS	0.32	ALOGPS
pKa (Strongest Acidic)	14.91	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.88 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	29.77 m³·mol⁻¹	ChemAxon
Polarizability	10.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

498677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

573553

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1H-Pyrrole-2-carboxamide (NP0331204)

MOL for NP0331204 (1H-Pyrrole-2-carboxamide)

3D MOL for NP0331204 (1H-Pyrrole-2-carboxamide)

3D SDF for NP0331204 (1H-Pyrrole-2-carboxamide)

3D-SDF for NP0331204 (1H-Pyrrole-2-carboxamide)

PDB for NP0331204 (1H-Pyrrole-2-carboxamide)

3D PDB for NP0331204 (1H-Pyrrole-2-carboxamide)

SMILES for NP0331204 (1H-Pyrrole-2-carboxamide)

INCHI for NP0331204 (1H-Pyrrole-2-carboxamide)

Structure for NP0331204 (1H-Pyrrole-2-carboxamide)

3D Structure for NP0331204 (1H-Pyrrole-2-carboxamide)