2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid

C12H12N2O3 — CID 84818326

IUPAC2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid
SMILESCCc1ccc(-n2cc(C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C12H12N2O3/c1-2-8-3-5-9(6-4-8)14-7-10(12(16)17)11(15)13-14/h3-7H,2H2,1H3,(H,13,15)(H,16,17)
InChIKeyPIFGJZLUJWRQFK-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.43
Rot. Bonds3

About 2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid

2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid (PubChem CID 84818326) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid
PubChem CID84818326
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid
SMILESCCc1ccc(-n2cc(C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C12H12N2O3/c1-2-8-3-5-9(6-4-8)14-7-10(12(16)17)11(15)13-14/h3-7H,2H2,1H3,(H,13,15)(H,16,17)
InChIKeyPIFGJZLUJWRQFK-UHFFFAOYSA-N
XLogP1.43
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid (CID 84818326) is 2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid is CCc1ccc(-n2cc(C(=O)O)c(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid?
The InChIKey is PIFGJZLUJWRQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-8-3-5-9(6-4-8)14-7-10(12(16)17)11(15)13-14/h3-7H,2H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid?
2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 84818326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).