N-benzyl-4-cyano-1H-pyrrole-3-carboxamide

C13H11N3O — CID 59478029

IUPACN-benzyl-4-cyano-1H-pyrrole-3-carboxamide
SMILESN#Cc1c[nH]cc1C(=O)NCc1ccccc1
InChIInChI=1S/C13H11N3O/c14-6-11-8-15-9-12(11)13(17)16-7-10-4-2-1-3-5-10/h1-5,8-9,15H,7H2,(H,16,17)
InChIKeyLYIDSOIZBSBDGA-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.82
Rot. Bonds3

About N-benzyl-4-cyano-1H-pyrrole-3-carboxamide

N-benzyl-4-cyano-1H-pyrrole-3-carboxamide (PubChem CID 59478029) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is N-benzyl-4-cyano-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-cyano-1H-pyrrole-3-carboxamide
PubChem CID59478029
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC NameN-benzyl-4-cyano-1H-pyrrole-3-carboxamide
SMILESN#Cc1c[nH]cc1C(=O)NCc1ccccc1
InChIInChI=1S/C13H11N3O/c14-6-11-8-15-9-12(11)13(17)16-7-10-4-2-1-3-5-10/h1-5,8-9,15H,7H2,(H,16,17)
InChIKeyLYIDSOIZBSBDGA-UHFFFAOYSA-N
XLogP1.82
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-cyano-1H-pyrrole-3-carboxamide?
The IUPAC name of N-benzyl-4-cyano-1H-pyrrole-3-carboxamide (CID 59478029) is N-benzyl-4-cyano-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-benzyl-4-cyano-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-benzyl-4-cyano-1H-pyrrole-3-carboxamide is N#Cc1c[nH]cc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-cyano-1H-pyrrole-3-carboxamide?
The InChIKey is LYIDSOIZBSBDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c14-6-11-8-15-9-12(11)13(17)16-7-10-4-2-1-3-5-10/h1-5,8-9,15H,7H2,(H,16,17).
What are the key properties of N-benzyl-4-cyano-1H-pyrrole-3-carboxamide?
N-benzyl-4-cyano-1H-pyrrole-3-carboxamide has a molecular weight of 225.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-cyano-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 59478029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).