2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid

C13H13ClN2O3 — CID 117124267

IUPAC2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
SMILESCC(C)c1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-7(2)11-10(13(18)19)12(17)16(15-11)9-5-3-8(14)4-6-9/h3-7,15H,1-2H3,(H,18,19)
InChIKeyWARZOFFYQBKDFX-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.64
Rot. Bonds3

About 2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid

2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid (PubChem CID 117124267) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
PubChem CID117124267
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
SMILESCC(C)c1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-7(2)11-10(13(18)19)12(17)16(15-11)9-5-3-8(14)4-6-9/h3-7,15H,1-2H3,(H,18,19)
InChIKeyWARZOFFYQBKDFX-UHFFFAOYSA-N
XLogP2.64
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-5-methyl-4-propanoyl-1H-pyrazol-3-one
CID 23468193
2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one
CID 1473331
N-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide
CID 4039210
2-[2-(4-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]acetic acid
CID 117124316
4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 44563306
3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 3905284
4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 113363130
4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 23468170
3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 3437970
4-(2-hydroxyethyl)-2-phenyl-5-propan-2-yl-1H-pyrazol-3-one
CID 117123478
4-(3-aminopropyl)-2-(4-hydroxyphenyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 117124240
4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid
CID 155629686

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid (CID 117124267) is 2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid is CC(C)c1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(=O)O.
What is the InChIKey of 2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid?
The InChIKey is WARZOFFYQBKDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-7(2)11-10(13(18)19)12(17)16(15-11)9-5-3-8(14)4-6-9/h3-7,15H,1-2H3,(H,18,19).
What are the key properties of 2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid?
2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid has a molecular weight of 280.71 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 117124267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).