4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C17H13ClN2O — CID 132892700

IUPAC4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1cccc(Cl)c1
InChIInChI=1S/C17H13ClN2O/c1-12-16(11-13-6-5-7-14(18)10-13)17(21)20(19-12)15-8-3-2-4-9-15/h2-11H,1H3
InChIKeyKCHTXCJLFQPALD-UHFFFAOYSA-N
MW296.76 g/mol
LogP4.15
Rot. Bonds2

About 4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 132892700) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID132892700
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1cccc(Cl)c1
InChIInChI=1S/C17H13ClN2O/c1-12-16(11-13-6-5-7-14(18)10-13)17(21)20(19-12)15-8-3-2-4-9-15/h2-11H,1H3
InChIKeyKCHTXCJLFQPALD-UHFFFAOYSA-N
XLogP4.15
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
(4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6533659
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5179335
4-benzylidene-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 171480666
[3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126072577
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
(4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one
CID 18525681
4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3580926
2-(3-chlorophenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one
CID 5172098
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 132892700) is 4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=Cc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is KCHTXCJLFQPALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c1-12-16(11-13-6-5-7-14(18)10-13)17(21)20(19-12)15-8-3-2-4-9-15/h2-11H,1H3.
What are the key properties of 4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 296.76 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 132892700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).