1-benzyl-3-propyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 257502
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(c(nn(c1)Cc1ccccc1)CCC)C(=O)O
• Canonical SMILES: CCCc1nn(cc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C14H16N2O2/c1-2-6-13-12(14(17)18)10-16(15-13)9-11-7-4-3-5-8-11/h3-5,7-8,10H,2,6,9H2,1H3,(H,17,18)
• InChIKey: UFZYVWQWNAGYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-propyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-3-propylpyrazole-4-carboxylic acid
• Synonyms: 1-benzyl-3-propyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11505463
• PubChem SID: 164313412
• PubChem CID: 39870114

CALCULATED PROPERTIES

• Acid pKa: 3.2683988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7829104
• LogD (pH = 7.4): -0.38563642
• Log P: 2.838165
• Molar Refractivity: 80.6496 cm^3
• Polarizability: 26.268206 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.597

Product Information

• Purity: 95%