1-phenyl-5-propyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 81651
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1(c2ccccc2)c(c(cn1)C(=O)O)CCC
• Canonical SMILES: CCCc1c(cnn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C13H14N2O2/c1-2-6-12-11(13(16)17)9-14-15(12)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,16,17)
• InChIKey: CBYITWPSSDTYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-propyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-phenyl-5-propylpyrazole-4-carboxylic acid
• Synonyms: 1-Phenyl-5-propylpyrazole-4-carboxylic acid; 1-Phenyl-5-propyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 116344-17-3
• MDL Number: MFCD00068140
• PubChem SID: 162068770
• PubChem CID: 2777578

CALCULATED PROPERTIES

• Acid pKa: 3.2450507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63613397
• LogD (pH = 7.4): -0.55632514
• Log P: 2.8832996
• Molar Refractivity: 65.9506 cm^3
• Polarizability: 25.179583 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%