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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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).