3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

C12H12N2O6S — CID 51056306

IUPAC3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2n[nH]c(C)c2C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C12H12N2O6S/c1-6-10(12(15)16)11(14-13-6)7-3-4-8(20-2)9(5-7)21(17,18)19/h3-5H,1-2H3,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyJQUQPMVXJUREBO-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.34
Rot. Bonds4

About 3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 51056306) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is 3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID51056306
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2n[nH]c(C)c2C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C12H12N2O6S/c1-6-10(12(15)16)11(14-13-6)7-3-4-8(20-2)9(5-7)21(17,18)19/h3-5H,1-2H3,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyJQUQPMVXJUREBO-UHFFFAOYSA-N
XLogP1.34
TPSA129.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid
CID 3827486
3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82489335
5-methyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylic acid
CID 83532093
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid
CID 155286976
5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid
CID 54851348
4-amino-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 22905823
4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 116821473
3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117478784
2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid
CID 58214159
4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylic acid
CID 82306772
5-fluoro-2-methoxybenzenesulfonic acid;hydrochloride
CID 174820317

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid (CID 51056306) is 3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid is COc1ccc(-c2n[nH]c(C)c2C(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is JQUQPMVXJUREBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c1-6-10(12(15)16)11(14-13-6)7-3-4-8(20-2)9(5-7)21(17,18)19/h3-5H,1-2H3,(H,13,14)(H,15,16)(H,17,18,19).
What are the key properties of 3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 312.30 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 51056306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).