2-(2-methoxy-5-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid

C12H12N2O4 — CID 82296203

IUPAC2-(2-methoxy-5-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
SMILESCOc1ccc(C)cc1-n1[nH]cc(C(=O)O)c1=O
InChIInChI=1S/C12H12N2O4/c1-7-3-4-10(18-2)9(5-7)14-11(15)8(6-13-14)12(16)17/h3-6,13H,1-2H3,(H,16,17)
InChIKeyHSWAMHISSROEKU-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.18
Rot. Bonds3

About 2-(2-methoxy-5-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid

2-(2-methoxy-5-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid (PubChem CID 82296203) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxy-5-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
PubChem CID82296203
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-(2-methoxy-5-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
SMILESCOc1ccc(C)cc1-n1[nH]cc(C(=O)O)c1=O
InChIInChI=1S/C12H12N2O4/c1-7-3-4-10(18-2)9(5-7)14-11(15)8(6-13-14)12(16)17/h3-6,13H,1-2H3,(H,16,17)
InChIKeyHSWAMHISSROEKU-UHFFFAOYSA-N
XLogP1.18
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxy-5-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 119401734
2-(2,5-dimethylphenyl)-4-methyl-1H-pyrazol-3-one
CID 159947269
(4R)-1-(2-methoxy-5-methylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 41025662
1-(2-methoxy-5-methylphenyl)-4-methylpiperidine-4-carboxylic acid
CID 117011695
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-5-methylbenzoic acid
CID 79884479
4-(2-methoxy-5-methylphenyl)piperazine-2,6-dione
CID 55236738
1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrole
CID 39243590
1-(5-chloro-2-methoxyphenyl)-2-oxopyridine-3-carboxylic acid
CID 94288870
1-(2-methoxy-5-methylphenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid
CID 117018427
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
4-[1-(2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid
CID 70366410
2-[(2-methoxy-5-methylphenyl)methoxy]-5-methylbenzoic acid
CID 45447311

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 2-(2-methoxy-5-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid (CID 82296203) is 2-(2-methoxy-5-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-methoxy-5-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 2-(2-methoxy-5-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid is COc1ccc(C)cc1-n1[nH]cc(C(=O)O)c1=O.
What is the InChIKey of 2-(2-methoxy-5-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid?
The InChIKey is HSWAMHISSROEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-3-4-10(18-2)9(5-7)14-11(15)8(6-13-14)12(16)17/h3-6,13H,1-2H3,(H,16,17).
What are the key properties of 2-(2-methoxy-5-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid?
2-(2-methoxy-5-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 82296203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).