4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C14H13ClN2O2 — CID 6165996

IUPAC4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESC/C(Cl)=C\C(=O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C14H13ClN2O2/c1-9(15)8-12(18)13-10(2)16-17(14(13)19)11-6-4-3-5-7-11/h3-8,16H,1-2H3/b9-8+
InChIKeyWVKISXHQRWKYCT-CMDGGOBGSA-N
MW276.72 g/mol
LogP2.80
Rot. Bonds3

About 4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 6165996) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID6165996
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESC/C(Cl)=C\C(=O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C14H13ClN2O2/c1-9(15)8-12(18)13-10(2)16-17(14(13)19)11-6-4-3-5-7-11/h3-8,16H,1-2H3/b9-8+
InChIKeyWVKISXHQRWKYCT-CMDGGOBGSA-N
XLogP2.80
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-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

tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium
CID 158131704
2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one
CID 1473331
bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin
CID 50897176
N-(4-fluorophenyl)-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-oxoacetamide
CID 2325093
4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 23468170
5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one
CID 3641993
4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139206322
ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate
CID 2738114
4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one
CID 66986136
5-methyl-2-phenyl-4-[C-(trifluoromethyl)-N-[3-[[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]propyl]carbonimidoyl]-1H-pyrazol-3-one
CID 136704215
bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one)
CID 173272004
4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135727485

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 6165996) is 4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is C/C(Cl)=C\C(=O)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is WVKISXHQRWKYCT-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-9(15)8-12(18)13-10(2)16-17(14(13)19)11-6-4-3-5-7-11/h3-8,16H,1-2H3/b9-8+.
What are the key properties of 4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 276.72 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 6165996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).