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

C28H19ClN4O3 — CID 45277744

IUPAC1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C28H19ClN4O3/c1-18(34)25-23(16-32(30-25)21-10-6-3-7-11-21)28(36)26-24(27(35)19-8-4-2-5-9-19)17-33(31-26)22-14-12-20(29)13-15-22/h2-17H,1H3
InChIKeyATAJBGDODILWMK-UHFFFAOYSA-N
MW494.94 g/mol
LogP5.38
Rot. Bonds7

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

1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone (PubChem CID 45277744) has the molecular formula C28H19ClN4O3 and a molecular weight of 494.94 g/mol. Its IUPAC name is 1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
PubChem CID45277744
Molecular FormulaC28H19ClN4O3
Molecular Weight494.94 g/mol
Exact Mass494.11
IUPAC Name1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C28H19ClN4O3/c1-18(34)25-23(16-32(30-25)21-10-6-3-7-11-21)28(36)26-24(27(35)19-8-4-2-5-9-19)17-33(31-26)22-14-12-20(29)13-15-22/h2-17H,1H3
InChIKeyATAJBGDODILWMK-UHFFFAOYSA-N
XLogP5.38
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.94
LogP ≤ 55.38
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-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone (CID 45277744) is 1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccccc1.
What is the InChIKey of 1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The InChIKey is ATAJBGDODILWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN4O3/c1-18(34)25-23(16-32(30-25)21-10-6-3-7-11-21)28(36)26-24(27(35)19-8-4-2-5-9-19)17-33(31-26)22-14-12-20(29)13-15-22/h2-17H,1H3.
What are the key properties of 1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone has a molecular weight of 494.94 g/mol, XLogP of 5.38, 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-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone is sourced from PubChem (CID 45277744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).