1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide

C20H17N3O — CID 3808840

IUPAC1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2ccc(C#N)cc2)n1Cc1ccccc1
InChIInChI=1S/C20H17N3O/c1-14-18(20(22)24)11-19(17-9-7-15(12-21)8-10-17)23(14)13-16-5-3-2-4-6-16/h2-11H,13H2,1H3,(H2,22,24)
InChIKeyNQMNWYJPIXFZCZ-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.48
Rot. Bonds4

About 1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide

1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide (PubChem CID 3808840) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
PubChem CID3808840
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2ccc(C#N)cc2)n1Cc1ccccc1
InChIInChI=1S/C20H17N3O/c1-14-18(20(22)24)11-19(17-9-7-15(12-21)8-10-17)23(14)13-16-5-3-2-4-6-16/h2-11H,13H2,1H3,(H2,22,24)
InChIKeyNQMNWYJPIXFZCZ-UHFFFAOYSA-N
XLogP3.48
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of 1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide (CID 3808840) is 1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2ccc(C#N)cc2)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide?
The InChIKey is NQMNWYJPIXFZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c1-14-18(20(22)24)11-19(17-9-7-15(12-21)8-10-17)23(14)13-16-5-3-2-4-6-16/h2-11H,13H2,1H3,(H2,22,24).
What are the key properties of 1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide?
1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3808840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).