3-[1-(3-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 249851
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1nc(c(c1C)CCC(=O)O)C
• InChI: InChI=1S/C15H18N2O3/c1-10-14(7-8-15(18)19)11(2)17(16-10)12-5-4-6-13(9-12)20-3/h4-6,9H,7-8H2,1-3H3,(H,18,19)
• InChIKey: VSFBVPTZYHYJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
• Synonyms: 3-[1-(3-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD07323650
• PubChem SID: 164305761
• PubChem CID: 4962742

CALCULATED PROPERTIES

• Acid pKa: 4.1275287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8746449
• LogD (pH = 7.4): -0.8000695
• Log P: 2.0259423
• Molar Refractivity: 76.5327 cm^3
• Polarizability: 29.482464 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.41

Product Information

• Purity: 95%