4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one

C18H15ClN2O2 — CID 12933291

IUPAC4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15ClN2O2/c1-12-16(17(22)13-8-10-14(19)11-9-13)18(23)21(20(12)2)15-6-4-3-5-7-15/h3-11H,1-2H3
InChIKeyJYKIODUBBZYHQJ-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.37
Rot. Bonds3

About 4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one

4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 12933291) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID12933291
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15ClN2O2/c1-12-16(17(22)13-8-10-14(19)11-9-13)18(23)21(20(12)2)15-6-4-3-5-7-15/h3-11H,1-2H3
InChIKeyJYKIODUBBZYHQJ-UHFFFAOYSA-N
XLogP3.37
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate
CID 10501858
4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one
CID 44563363
4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1369600
1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one
CID 174506740
(Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate
CID 7434966
phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate
CID 134119473
4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 11023207
(1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide
CID 5441374
N-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 90033637
N-(2-amino-4,5-dichlorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 91309474
(Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxo-N-phenylbut-2-enamide
CID 24835848
3-(4-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 16574621

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one (CID 12933291) is 4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is JYKIODUBBZYHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-12-16(17(22)13-8-10-14(19)11-9-13)18(23)21(20(12)2)15-6-4-3-5-7-15/h3-11H,1-2H3.
What are the key properties of 4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one?
4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 326.78 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 12933291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).