2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one

C14H13ClN2O3 — CID 1473331

IUPAC2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one
SMILESCC(=O)C=C(O)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C14H13ClN2O3/c1-8(18)7-12(19)13-9(2)16-17(14(13)20)11-5-3-10(15)4-6-11/h3-7,16,19H,1-2H3
InChIKeyUIBGAPNUIOHBRY-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.62
Rot. Bonds3

About 2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one

2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 1473331) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one
PubChem CID1473331
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one
SMILESCC(=O)C=C(O)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C14H13ClN2O3/c1-8(18)7-12(19)13-9(2)16-17(14(13)20)11-5-3-10(15)4-6-11/h3-7,16,19H,1-2H3
InChIKeyUIBGAPNUIOHBRY-UHFFFAOYSA-N
XLogP2.62
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-5-methyl-4-propanoyl-1H-pyrazol-3-one
CID 23468193
4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 6165996
4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 23468170
4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one
CID 66986136
2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 136866237
2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
CID 117124267
4-[C-(4-chlorophenyl)-N-prop-2-ynylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135541402
4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 140914000
4-chloro-N-[(E)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide
CID 135921645
4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135727695
2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
CID 177064754
tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium
CID 158131704

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one (CID 1473331) is 2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one is CC(=O)C=C(O)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is UIBGAPNUIOHBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-8(18)7-12(19)13-9(2)16-17(14(13)20)11-5-3-10(15)4-6-11/h3-7,16,19H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one?
2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 292.72 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 1473331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).