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

C22H17N5O — CID 135355232

IUPAC2-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn1
InChIInChI=1S/C22H17N5O/c1-15-7-8-17(11-24-15)19-9-22(28)26(2)14-20(19)18-12-25-27(13-18)21-6-4-3-5-16(21)10-23/h3-9,11-14H,1-2H3
InChIKeyNINMQJWSTYTXCB-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.48
Rot. Bonds3

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

2-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355232) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355232
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name2-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn1
InChIInChI=1S/C22H17N5O/c1-15-7-8-17(11-24-15)19-9-22(28)26(2)14-20(19)18-12-25-27(13-18)21-6-4-3-5-16(21)10-23/h3-9,11-14H,1-2H3
InChIKeyNINMQJWSTYTXCB-UHFFFAOYSA-N
XLogP3.48
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355232) is 2-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn1.
What is the InChIKey of 2-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is NINMQJWSTYTXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c1-15-7-8-17(11-24-15)19-9-22(28)26(2)14-20(19)18-12-25-27(13-18)21-6-4-3-5-16(21)10-23/h3-9,11-14H,1-2H3.
What are the key properties of 2-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 367.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).