2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid

C11H9ClN2O3 — CID 83548388

IUPAC2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCc1c(Cl)cccc1-n1[nH]c(C(=O)O)cc1=O
InChIInChI=1S/C11H9ClN2O3/c1-6-7(12)3-2-4-9(6)14-10(15)5-8(13-14)11(16)17/h2-5,13H,1H3,(H,16,17)
InChIKeyFNQQYNYBPLHTPE-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.83
Rot. Bonds2

About 2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid

2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 83548388) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID83548388
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Name2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCc1c(Cl)cccc1-n1[nH]c(C(=O)O)cc1=O
InChIInChI=1S/C11H9ClN2O3/c1-6-7(12)3-2-4-9(6)14-10(15)5-8(13-14)11(16)17/h2-5,13H,1H3,(H,16,17)
InChIKeyFNQQYNYBPLHTPE-UHFFFAOYSA-N
XLogP1.83
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one
CID 83887056
2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 66920137
2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 99988268
(3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid
CID 90093255
5-amino-2-(2-chlorophenyl)-1H-pyrazol-3-one
CID 54273790
2-(2-chlorophenyl)-5-ethyl-1H-pyrazol-3-one
CID 66021073
3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 90093933
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 99988508
3-oxo-2-pyridin-2-yl-1H-pyrazole-5-carboxylic acid
CID 86705136
2-(4-methoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 45490071
ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 86631717
3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 90093049

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid (CID 83548388) is 2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid is Cc1c(Cl)cccc1-n1[nH]c(C(=O)O)cc1=O.
What is the InChIKey of 2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is FNQQYNYBPLHTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c1-6-7(12)3-2-4-9(6)14-10(15)5-8(13-14)11(16)17/h2-5,13H,1H3,(H,16,17).
What are the key properties of 2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 252.66 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 83548388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).