2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid

C12H12N2O3 — CID 45496344

IUPAC2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1C
InChIInChI=1S/C12H12N2O3/c1-7-3-4-9(5-8(7)2)14-11(15)6-10(13-14)12(16)17/h3-6,13H,1-2H3,(H,16,17)
InChIKeyOZZMIMUMBCVSNG-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.48
Rot. Bonds2

About 2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid

2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 45496344) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID45496344
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1C
InChIInChI=1S/C12H12N2O3/c1-7-3-4-9(5-8(7)2)14-11(15)6-10(13-14)12(16)17/h3-6,13H,1-2H3,(H,16,17)
InChIKeyOZZMIMUMBCVSNG-UHFFFAOYSA-N
XLogP1.48
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid (CID 45496344) is 2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid is Cc1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is OZZMIMUMBCVSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-3-4-9(5-8(7)2)14-11(15)6-10(13-14)12(16)17/h3-6,13H,1-2H3,(H,16,17).
What are the key properties of 2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 45496344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).