3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 14724
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1(c2cc([nH]n2)C(=O)O)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C12H12N2O4/c1-17-10-4-3-7(5-11(10)18-2)8-6-9(12(15)16)14-13-8/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: OQDOERKDGCEBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(3,4-dimethoxyphenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 5-(3,4-Dimethoxy-phenyl)-2H-pyrazole-3-carboxylic acid; 3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid; 3-(3,4-dimethoxyphenyl)-1{H}-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 909857-88-1
• MDL Number: MFCD03030171
• PubChem SID: 160978031
• PubChem CID: 649042

CALCULATED PROPERTIES

• Acid pKa: 3.4909284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43218744
• LogD (pH = 7.4): -1.8065138
• Log P: 1.572747
• Molar Refractivity: 64.5697 cm^3
• Polarizability: 25.470505 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Partition Coefficient: 1.79674
• Hydrophobicity(logP): 2.222

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%