3-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 245514
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: n1(nc(c(c1C)CC)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCc1c(C)nn(c1C)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H16N2O2/c1-4-13-9(2)15-16(10(13)3)12-7-5-6-11(8-12)14(17)18/h5-8H,4H2,1-3H3,(H,17,18)
• InChIKey: ZRWXRQUSQLYWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoic acid
• Synonyms: 3-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD13224680
• PubChem SID: 164301424
• PubChem CID: 50888208

CALCULATED PROPERTIES

• Acid pKa: 3.9807968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4359363
• LogD (pH = 7.4): -0.18761754
• Log P: 2.6955218
• Molar Refractivity: 71.0593 cm^3
• Polarizability: 26.85636 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.416

Product Information

• Purity: 95%