4-amino-5-benzoyl-1-benzyl-2-methylpyrrole-3-carbonitrile

C20H17N3O — CID 788158

IUPAC4-amino-5-benzoyl-1-benzyl-2-methylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)c(C(=O)c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C20H17N3O/c1-14-17(12-21)18(22)19(20(24)16-10-6-3-7-11-16)23(14)13-15-8-4-2-5-9-15/h2-11H,13,22H2,1H3
InChIKeyQODHQXYIXRITOE-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.53
Rot. Bonds4

About 4-amino-5-benzoyl-1-benzyl-2-methylpyrrole-3-carbonitrile

4-amino-5-benzoyl-1-benzyl-2-methylpyrrole-3-carbonitrile (PubChem CID 788158) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-amino-5-benzoyl-1-benzyl-2-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-benzoyl-1-benzyl-2-methylpyrrole-3-carbonitrile
PubChem CID788158
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name4-amino-5-benzoyl-1-benzyl-2-methylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)c(C(=O)c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C20H17N3O/c1-14-17(12-21)18(22)19(20(24)16-10-6-3-7-11-16)23(14)13-15-8-4-2-5-9-15/h2-11H,13,22H2,1H3
InChIKeyQODHQXYIXRITOE-UHFFFAOYSA-N
XLogP3.53
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenyl-1H-pyrrol-3-yl]-N,N-dimethylimidoformamide
CID 2836475
N-acetyl-N-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)acetamide
CID 657783
2-Amino-3-benzoyl-5,6,7,8-tetrahydroindolizine-1-carbonitrile
CID 759944
N-(5-benzoyl-7-cyano-2,3-dihydro-1H-pyrrolizin-6-yl)-2-chloroacetamide
CID 872979
1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155545512
1-cyano-N-phenyl-2-(propylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxamide
CID 155553481
1-cyano-N-(4-methylphenyl)-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155564403
2-Methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164622485
N'-[4-cyano-5-methyl-1-phenyl-2-(phenylcarbonyl)-1H-pyrrol-3-yl]-N,N-dimethylimidoformamide
CID 2836474
(4-amino-2-methyl-5-phenyl-1H-pyrrol-3-yl)-phenylmethanone
CID 3042143
2-Amino-3-benzoylindolizine-1-carbonitrile
CID 3612336
6-amino-5-benzoyl-2,3-dihydro-1H-pyrrolizine-7-carbonitrile
CID 741280

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-benzoyl-1-benzyl-2-methylpyrrole-3-carbonitrile?
The IUPAC name of 4-amino-5-benzoyl-1-benzyl-2-methylpyrrole-3-carbonitrile (CID 788158) is 4-amino-5-benzoyl-1-benzyl-2-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 4-amino-5-benzoyl-1-benzyl-2-methylpyrrole-3-carbonitrile?
The canonical SMILES for 4-amino-5-benzoyl-1-benzyl-2-methylpyrrole-3-carbonitrile is Cc1c(C#N)c(N)c(C(=O)c2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 4-amino-5-benzoyl-1-benzyl-2-methylpyrrole-3-carbonitrile?
The InChIKey is QODHQXYIXRITOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c1-14-17(12-21)18(22)19(20(24)16-10-6-3-7-11-16)23(14)13-15-8-4-2-5-9-15/h2-11H,13,22H2,1H3.
What are the key properties of 4-amino-5-benzoyl-1-benzyl-2-methylpyrrole-3-carbonitrile?
4-amino-5-benzoyl-1-benzyl-2-methylpyrrole-3-carbonitrile has a molecular weight of 315.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-benzoyl-1-benzyl-2-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 788158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).