(4-methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone

C31H24N4O — CID 155538677

IUPAC(4-methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone
SMILESCc1ccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)nc3ccccc32)cc1
InChIInChI=1S/C31H24N4O/c1-21-12-16-23(17-13-21)29-26(20-34(33-29)25-8-4-3-5-9-25)30-32-27-10-6-7-11-28(27)35(30)31(36)24-18-14-22(2)15-19-24/h3-20H,1-2H3
InChIKeyOUAGGHJPCMAWEE-UHFFFAOYSA-N
MW468.56 g/mol
LogP6.86
Rot. Bonds4

About (4-methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone

(4-methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone (PubChem CID 155538677) has the molecular formula C31H24N4O and a molecular weight of 468.56 g/mol. Its IUPAC name is (4-methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone
PubChem CID155538677
Molecular FormulaC31H24N4O
Molecular Weight468.56 g/mol
Exact Mass468.20
IUPAC Name(4-methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone
SMILESCc1ccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)nc3ccccc32)cc1
InChIInChI=1S/C31H24N4O/c1-21-12-16-23(17-13-21)29-26(20-34(33-29)25-8-4-3-5-9-25)30-32-27-10-6-7-11-28(27)35(30)31(36)24-18-14-22(2)15-19-24/h3-20H,1-2H3
InChIKeyOUAGGHJPCMAWEE-UHFFFAOYSA-N
XLogP6.86
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone (CID 155538677) is (4-methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone is Cc1ccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)nc3ccccc32)cc1.
What is the InChIKey of (4-methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone?
The InChIKey is OUAGGHJPCMAWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O/c1-21-12-16-23(17-13-21)29-26(20-34(33-29)25-8-4-3-5-9-25)30-32-27-10-6-7-11-28(27)35(30)31(36)24-18-14-22(2)15-19-24/h3-20H,1-2H3.
What are the key properties of (4-methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone?
(4-methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone has a molecular weight of 468.56 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone is sourced from PubChem (CID 155538677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).