1-benzyl-5-cyclopropyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 257715
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1(c(n(nc1)Cc1ccccc1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C1CC1)Cc1ccccc1
• InChI: InChI=1S/C14H14N2O2/c17-14(18)12-8-15-16(13(12)11-6-7-11)9-10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2,(H,17,18)
• InChIKey: KWKIJDQKAYINSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-cyclopropyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-5-cyclopropylpyrazole-4-carboxylic acid
• Synonyms: 1-benzyl-5-cyclopropyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11505524
• PubChem SID: 164313625
• PubChem CID: 29271641

CALCULATED PROPERTIES

• Acid pKa: 3.4469073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3499609
• LogD (pH = 7.4): -0.98796195
• Log P: 2.4064925
• Molar Refractivity: 79.1733 cm^3
• Polarizability: 25.545069 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.783

Product Information

• Purity: 95%