1-[2-[(1-acetyl-3,5-diphenylpyrazol-4-yl)methyl]benzimidazol-1-yl]ethanone

C27H22N4O2 — CID 17492642

IUPAC1-[2-[(1-acetyl-3,5-diphenylpyrazol-4-yl)methyl]benzimidazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccccc2)c(Cc2nc3ccccc3n2C(C)=O)c1-c1ccccc1
InChIInChI=1S/C27H22N4O2/c1-18(32)30-24-16-10-9-15-23(24)28-25(30)17-22-26(20-11-5-3-6-12-20)29-31(19(2)33)27(22)21-13-7-4-8-14-21/h3-16H,17H2,1-2H3
InChIKeyWKDVCCHIHZMNEC-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.48
Rot. Bonds4

About 1-[2-[(1-acetyl-3,5-diphenylpyrazol-4-yl)methyl]benzimidazol-1-yl]ethanone

1-[2-[(1-acetyl-3,5-diphenylpyrazol-4-yl)methyl]benzimidazol-1-yl]ethanone (PubChem CID 17492642) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[2-[(1-acetyl-3,5-diphenylpyrazol-4-yl)methyl]benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(1-acetyl-3,5-diphenylpyrazol-4-yl)methyl]benzimidazol-1-yl]ethanone
PubChem CID17492642
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name1-[2-[(1-acetyl-3,5-diphenylpyrazol-4-yl)methyl]benzimidazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccccc2)c(Cc2nc3ccccc3n2C(C)=O)c1-c1ccccc1
InChIInChI=1S/C27H22N4O2/c1-18(32)30-24-16-10-9-15-23(24)28-25(30)17-22-26(20-11-5-3-6-12-20)29-31(19(2)33)27(22)21-13-7-4-8-14-21/h3-16H,17H2,1-2H3
InChIKeyWKDVCCHIHZMNEC-UHFFFAOYSA-N
XLogP5.48
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-acetyl-3,5-diphenylpyrazol-4-yl)methyl]benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[2-[(1-acetyl-3,5-diphenylpyrazol-4-yl)methyl]benzimidazol-1-yl]ethanone (CID 17492642) is 1-[2-[(1-acetyl-3,5-diphenylpyrazol-4-yl)methyl]benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-[(1-acetyl-3,5-diphenylpyrazol-4-yl)methyl]benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[2-[(1-acetyl-3,5-diphenylpyrazol-4-yl)methyl]benzimidazol-1-yl]ethanone is CC(=O)n1nc(-c2ccccc2)c(Cc2nc3ccccc3n2C(C)=O)c1-c1ccccc1.
What is the InChIKey of 1-[2-[(1-acetyl-3,5-diphenylpyrazol-4-yl)methyl]benzimidazol-1-yl]ethanone?
The InChIKey is WKDVCCHIHZMNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-18(32)30-24-16-10-9-15-23(24)28-25(30)17-22-26(20-11-5-3-6-12-20)29-31(19(2)33)27(22)21-13-7-4-8-14-21/h3-16H,17H2,1-2H3.
What are the key properties of 1-[2-[(1-acetyl-3,5-diphenylpyrazol-4-yl)methyl]benzimidazol-1-yl]ethanone?
1-[2-[(1-acetyl-3,5-diphenylpyrazol-4-yl)methyl]benzimidazol-1-yl]ethanone has a molecular weight of 434.50 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-acetyl-3,5-diphenylpyrazol-4-yl)methyl]benzimidazol-1-yl]ethanone is sourced from PubChem (CID 17492642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).