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

C12H12N2O3 — CID 117336054

IUPAC3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(C)cc(-c2cc(C(=O)O)[nH]n2)c1
InChIInChI=1S/C12H12N2O3/c1-7-3-8(5-9(4-7)17-2)10-6-11(12(15)16)14-13-10/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyVWQKCVHHZWQRGQ-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.09
Rot. Bonds3

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

3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117336054) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117336054
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(C)cc(-c2cc(C(=O)O)[nH]n2)c1
InChIInChI=1S/C12H12N2O3/c1-7-3-8(5-9(4-7)17-2)10-6-11(12(15)16)14-13-10/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyVWQKCVHHZWQRGQ-UHFFFAOYSA-N
XLogP2.09
TPSA75.21 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 ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 154024628
3-(4-fluoro-3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378382
3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336053
3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135658624
3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117442030
3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid
CID 68632314
4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 157091880
3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117449674
3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117499988
3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117453271
3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid
CID 4017523
3-(6-methoxy-2-methyl-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 136986065

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117336054) is 3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid is COc1cc(C)cc(-c2cc(C(=O)O)[nH]n2)c1.
What is the InChIKey of 3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is VWQKCVHHZWQRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-3-8(5-9(4-7)17-2)10-6-11(12(15)16)14-13-10/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117336054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).