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

• ChemBase ID: 242489
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1ccc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)c1nn(cc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C19H18N2O2/c1-2-14-8-10-16(11-9-14)18-17(19(22)23)13-21(20-18)12-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,22,23)
• InChIKey: XKRFGOOKLGMVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06370790
• PubChem SID: 164298399
• PubChem CID: 2455002

CALCULATED PROPERTIES

• Acid pKa: 3.373966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6522489
• LogD (pH = 7.4): 1.3625026
• Log P: 4.7742276
• Molar Refractivity: 101.2366 cm^3
• Polarizability: 35.400303 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 4.416

Product Information

• Purity: 95%