1-benzyl-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 257805
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(c(n(nc1)Cc1ccccc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1n(ncc1C(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C14H16N2O2/c1-10(2)13-12(14(17)18)8-15-16(13)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,17,18)
• InChIKey: BWJUAONMSYCAKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-5-isopropylpyrazole-4-carboxylic acid
• Synonyms: 1-benzyl-5-isopropyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11505550
• PubChem SID: 164313715
• PubChem CID: 29050779

CALCULATED PROPERTIES

• Acid pKa: 3.258626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6254237
• LogD (pH = 7.4): -0.5689237
• Log P: 2.8702185
• Molar Refractivity: 80.9755 cm^3
• Polarizability: 26.269321 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%