1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone

C29H22N4O3 — CID 45277743

IUPAC1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C29H22N4O3/c1-19-13-15-23(16-14-19)33-18-25(28(35)21-9-5-3-6-10-21)27(31-33)29(36)24-17-32(30-26(24)20(2)34)22-11-7-4-8-12-22/h3-18H,1-2H3
InChIKeyZRMAEYLZFAEYSD-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.03
Rot. Bonds7

About 1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone

1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone (PubChem CID 45277743) has the molecular formula C29H22N4O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
PubChem CID45277743
Molecular FormulaC29H22N4O3
Molecular Weight474.52 g/mol
Exact Mass474.17
IUPAC Name1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C29H22N4O3/c1-19-13-15-23(16-14-19)33-18-25(28(35)21-9-5-3-6-10-21)27(31-33)29(36)24-17-32(30-26(24)20(2)34)22-11-7-4-8-12-22/h3-18H,1-2H3
InChIKeyZRMAEYLZFAEYSD-UHFFFAOYSA-N
XLogP5.03
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone (CID 45277743) is 1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1ccccc1.
What is the InChIKey of 1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The InChIKey is ZRMAEYLZFAEYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3/c1-19-13-15-23(16-14-19)33-18-25(28(35)21-9-5-3-6-10-21)27(31-33)29(36)24-17-32(30-26(24)20(2)34)22-11-7-4-8-12-22/h3-18H,1-2H3.
What are the key properties of 1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone has a molecular weight of 474.52 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone is sourced from PubChem (CID 45277743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).