2-[4-[4-(3-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

C22H15ClN4O — CID 135355400

IUPAC2-[4-[4-(3-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3ccccc3C#N)c2)c(-c2cccc(Cl)c2)cc1=O
InChIInChI=1S/C22H15ClN4O/c1-26-14-20(19(10-22(26)28)15-6-4-7-18(23)9-15)17-12-25-27(13-17)21-8-3-2-5-16(21)11-24/h2-10,12-14H,1H3
InChIKeyINMXDJANMVEGKB-UHFFFAOYSA-N
MW386.84 g/mol
LogP4.43
Rot. Bonds3

About 2-[4-[4-(3-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-[4-[4-(3-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355400) has the molecular formula C22H15ClN4O and a molecular weight of 386.84 g/mol. Its IUPAC name is 2-[4-[4-(3-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-(3-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355400
Molecular FormulaC22H15ClN4O
Molecular Weight386.84 g/mol
Exact Mass386.09
IUPAC Name2-[4-[4-(3-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3ccccc3C#N)c2)c(-c2cccc(Cl)c2)cc1=O
InChIInChI=1S/C22H15ClN4O/c1-26-14-20(19(10-22(26)28)15-6-4-7-18(23)9-15)17-12-25-27(13-17)21-8-3-2-5-16(21)11-24/h2-10,12-14H,1H3
InChIKeyINMXDJANMVEGKB-UHFFFAOYSA-N
XLogP4.43
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[4-[4-(3-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355400) is 2-[4-[4-(3-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[4-(3-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[4-(3-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cn1cc(-c2cnn(-c3ccccc3C#N)c2)c(-c2cccc(Cl)c2)cc1=O.
What is the InChIKey of 2-[4-[4-(3-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is INMXDJANMVEGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O/c1-26-14-20(19(10-22(26)28)15-6-4-7-18(23)9-15)17-12-25-27(13-17)21-8-3-2-5-16(21)11-24/h2-10,12-14H,1H3.
What are the key properties of 2-[4-[4-(3-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-[4-[4-(3-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 386.84 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).