1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile

C21H17N3 — CID 56837418

IUPAC1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H17N3/c1-15-20(13-23)21(19-10-8-17(12-22)9-11-19)16(2)24(15)14-18-6-4-3-5-7-18/h3-11H,14H2,1-2H3
InChIKeyADPDINVHVCYFSE-UHFFFAOYSA-N
MW311.39 g/mol
LogP4.56
Rot. Bonds3

About 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile

1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile (PubChem CID 56837418) has the molecular formula C21H17N3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
PubChem CID56837418
Molecular FormulaC21H17N3
Molecular Weight311.39 g/mol
Exact Mass311.14
IUPAC Name1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H17N3/c1-15-20(13-23)21(19-10-8-17(12-22)9-11-19)16(2)24(15)14-18-6-4-3-5-7-18/h3-11H,14H2,1-2H3
InChIKeyADPDINVHVCYFSE-UHFFFAOYSA-N
XLogP4.56
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,7-diphenyl-2,3-dihydro-1H-pyrrolizine
CID 11032604
1,2-Dimethyl-1H-indole-3-carbonitrile
CID 683756
Indole-3-carbonitrile, 1-methyl-2-(4-methyl-1-piperazinylmethyl)-
CID 607443
4-(4-Cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile
CID 10308517
2,5,6-Trimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole
CID 10710333
1-methyl-4-(9-cyano-11H-pyrrolo[2,1-b][3]benzazepin-11-ylidene)piperidine
CID 12909387
5,6-Diphenyl-2,3-dihydro-1H-pyrrolizine
CID 13638864
5-{4-[(1E)-N-hydroxyethanimidoyl]phenyl}-1-methyl-1H-pyrrole-2-carbonitrile
CID 49862350
5-{4-[(1E)-N-hydroxy-2,2-dimethylpropanimidoyl]-phenyl}-1-methyl-1H-pyrrole-2-carbonitrile
CID 49862352
(Z)-3-(1-methylpyrrol-2-yl)-2-phenylprop-2-enenitrile
CID 5738268
4-[5-(4-Pentylphenyl)pyridin-2-yl]benzonitrile
CID 640057
2,5-Dimethyl-1-phenethyl-1H-pyrrole
CID 2442134

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile (CID 56837418) is 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile is Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is ADPDINVHVCYFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3/c1-15-20(13-23)21(19-10-8-17(12-22)9-11-19)16(2)24(15)14-18-6-4-3-5-7-18/h3-11H,14H2,1-2H3.
What are the key properties of 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 311.39 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 56837418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).