N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

C13H13N3O — CID 21131950

IUPACN-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
SMILESN#Cc1ccc(CNC(=O)C2C=CCN2)cc1
InChIInChI=1S/C13H13N3O/c14-8-10-3-5-11(6-4-10)9-16-13(17)12-2-1-7-15-12/h1-6,12,15H,7,9H2,(H,16,17)
InChIKeySLDQPZYEZRXFPO-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.70
Rot. Bonds3

About N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide (PubChem CID 21131950) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
PubChem CID21131950
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC NameN-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
SMILESN#Cc1ccc(CNC(=O)C2C=CCN2)cc1
InChIInChI=1S/C13H13N3O/c14-8-10-3-5-11(6-4-10)9-16-13(17)12-2-1-7-15-12/h1-6,12,15H,7,9H2,(H,16,17)
InChIKeySLDQPZYEZRXFPO-UHFFFAOYSA-N
XLogP0.70
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
CID 162330438
N-[(4-cyanophenyl)methyl]azetidine-2-carboxamide
CID 18670937
(2R)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125179505
(2S)-N-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxamide
CID 15391796
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
CID 154903655
(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125441211
2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54936404
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319928
N-[(4-cyanophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 63715120
(3R)-N-[(4-cyanophenyl)methyl]piperidine-3-carboxamide
CID 81124360
(2S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125443999
N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
CID 61215075

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide (CID 21131950) is N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide is N#Cc1ccc(CNC(=O)C2C=CCN2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide?
The InChIKey is SLDQPZYEZRXFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-8-10-3-5-11(6-4-10)9-16-13(17)12-2-1-7-15-12/h1-6,12,15H,7,9H2,(H,16,17).
What are the key properties of N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide?
N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide has a molecular weight of 227.27 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 21131950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).