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

C13H14N2O3 — CID 83544881

IUPAC3-oxo-2-(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCC(C)c1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1
InChIInChI=1S/C13H14N2O3/c1-8(2)9-3-5-10(6-4-9)15-12(16)7-11(14-15)13(17)18/h3-8,14H,1-2H3,(H,17,18)
InChIKeyWLVHBQXKIKRYLZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.99
Rot. Bonds3

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

3-oxo-2-(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 83544881) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-oxo-2-(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID83544881
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-oxo-2-(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCC(C)c1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1
InChIInChI=1S/C13H14N2O3/c1-8(2)9-3-5-10(6-4-9)15-12(16)7-11(14-15)13(17)18/h3-8,14H,1-2H3,(H,17,18)
InChIKeyWLVHBQXKIKRYLZ-UHFFFAOYSA-N
XLogP1.99
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Hydroxy-1-(3-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylic acid
CID 83557584
methyl 5-hydroxy-1-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylate
CID 2740352
4-Acetamidocinnamic acid
CID 5357155
5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 9167391
(2Z)-3-[(4-hexylphenyl)carbamoyl]prop-2-enoic acid
CID 23635730
1-(3,4-dimethylphenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 45496344
2-(3-bromo-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 83559197
2-[4-methyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 168296002
2-(3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 20256962
(2E)-4-((4-Methylphenyl)amino)-4-oxo-2-butenoic acid
CID 707107
(2Z)-4-((4-Methylphenyl)amino)-4-oxo-2-butenoic acid
CID 5356452
1-(4-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 17609320

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-oxo-2-(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid (CID 83544881) is 3-oxo-2-(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid is CC(C)c1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1.
What is the InChIKey of 3-oxo-2-(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is WLVHBQXKIKRYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8(2)9-3-5-10(6-4-9)15-12(16)7-11(14-15)13(17)18/h3-8,14H,1-2H3,(H,17,18).
What are the key properties of 3-oxo-2-(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid?
3-oxo-2-(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 83544881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).