4-(4-cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile

C20H16N4 — CID 10308517

IUPAC4-(4-cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cccnc1
InChIInChI=1S/C20H16N4/c1-14-19(11-22)20(18-7-5-16(10-21)6-8-18)15(2)24(14)13-17-4-3-9-23-12-17/h3-9,12H,13H2,1-2H3
InChIKeyJPZKWDFVGUHCCG-UHFFFAOYSA-N
MW312.38 g/mol
LogP3.96
Rot. Bonds3

About 4-(4-cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile

4-(4-cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile (PubChem CID 10308517) has the molecular formula C20H16N4 and a molecular weight of 312.38 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile
PubChem CID10308517
Molecular FormulaC20H16N4
Molecular Weight312.38 g/mol
Exact Mass312.14
IUPAC Name4-(4-cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cccnc1
InChIInChI=1S/C20H16N4/c1-14-19(11-22)20(18-7-5-16(10-21)6-8-18)15(2)24(14)13-17-4-3-9-23-12-17/h3-9,12H,13H2,1-2H3
InChIKeyJPZKWDFVGUHCCG-UHFFFAOYSA-N
XLogP3.96
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile?
The IUPAC name of 4-(4-cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile (CID 10308517) is 4-(4-cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 4-(4-cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile?
The canonical SMILES for 4-(4-cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile is Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cccnc1.
What is the InChIKey of 4-(4-cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile?
The InChIKey is JPZKWDFVGUHCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4/c1-14-19(11-22)20(18-7-5-16(10-21)6-8-18)15(2)24(14)13-17-4-3-9-23-12-17/h3-9,12H,13H2,1-2H3.
What are the key properties of 4-(4-cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile?
4-(4-cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile has a molecular weight of 312.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 10308517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).