3-(methoxycarbonyl)-1-phenyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 269895
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1(n(nc(c1)C(=O)OC)c1ccccc1)C(=O)O
• Canonical SMILES: COC(=O)c1nn(c(c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C12H10N2O4/c1-18-12(17)9-7-10(11(15)16)14(13-9)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16)
• InChIKey: SLJTZTNLUWMGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)-1-phenyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(methoxycarbonyl)-2-phenylpyrazole-3-carboxylic acid
• Synonyms: 3-(methoxycarbonyl)-1-phenyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD17167170
• PubChem SID: 164325805
• PubChem CID: 50989144

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.5733224
• Log P: 1.8259757
• Molar Refractivity: 63.2067 cm^3
• Polarizability: 24.218216 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.4141433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24807116

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.204

Product Information

• Purity: 95%