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

• ChemBase ID: 273653
• Molecular Formular: C12H11FN2O2
• Molecular Mass: 234.2263432
• Monoisotopic Mass: 234.08045582
• SMILES: n1(nc(cc1C)C)c1c(cc(C(=O)O)cc1)F
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C12H11FN2O2/c1-7-5-8(2)15(14-7)11-4-3-9(12(16)17)6-10(11)13/h3-6H,1-2H3,(H,16,17)
• InChIKey: BWDANXPJRCVMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156568
• PubChem SID: 164329563
• PubChem CID: 28604629

CALCULATED PROPERTIES

• Acid pKa: 4.319193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96352506
• LogD (pH = 7.4): -0.7734433
• Log P: 1.9755645
• Molar Refractivity: 61.6335 cm^3
• Polarizability: 22.960793 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.901

Product Information

• Purity: 95%