1-benzyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 245067
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1nn(cc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C18H16N2O3/c1-23-15-9-5-8-14(10-15)17-16(18(21)22)12-20(19-17)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,21,22)
• InChIKey: NKPCQTXTFOCIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-benzyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06385046
• PubChem SID: 164300977
• PubChem CID: 2608796

CALCULATED PROPERTIES

• Polarizability: 34.29319 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.3721242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5365226
• LogD (pH = 7.4): 0.24682198
• Log P: 3.6585662
• Molar Refractivity: 98.0576 cm^3

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.315

Product Information

• Purity: 95%