3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 17376
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1(c2cc([nH]n2)C(=O)O)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1n[nH]c(c1)C(=O)O)OC
• InChI: InChI=1S/C12H12N2O4/c1-17-7-3-4-11(18-2)8(5-7)9-6-10(12(15)16)14-13-9/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: WURQRAFRDPPKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid; 5-(2,5-dimethoxyphenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2,5-dimethoxyphenyl)-2H-pyrazole-3-carboxylic acid; 5-(2,5-dimethoxyphenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-(2,5-Dimethoxy-phenyl)-2H-pyrazole-3-carboxylic acid; 3-(2,5-Dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid; 5-(2,5-Dimethoxyphenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 882238-14-4; 890621-06-4
• MDL Number: MFCD03030181; MFCD05170041
• PubChem SID: 160980683
• PubChem CID: 3161252

CALCULATED PROPERTIES

• Acid pKa: 3.1648273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.738281
• LogD (pH = 7.4): -1.8787764
• Log P: 1.572747
• Molar Refractivity: 64.5697 cm^3
• Polarizability: 25.471655 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.045

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%