4-(5-oxo-3-propyl-2,5-dihydro-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 312027
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(c(=O)cc([nH]1)CCC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCCc1[nH]n(c(=O)c1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H14N2O3/c1-2-3-10-8-12(16)15(14-10)11-6-4-9(5-7-11)13(17)18/h4-8,14H,2-3H2,1H3,(H,17,18)
• InChIKey: WZYVGPOGJAMEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-oxo-3-propyl-2,5-dihydro-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(5-oxo-3-propyl-2H-pyrazol-1-yl)benzoic acid
• Synonyms: 4-(5-oxo-3-propyl-2,5-dihydro-1H-pyrazol-1-yl)benzoic acid

Database IDs

• CAS Number: 700849-61-2
• MDL Number: MFCD13224043

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47772348
• LogD (pH = 7.4): -1.2012888
• Log P: 1.9015517
• Molar Refractivity: 78.5162 cm^3
• Polarizability: 25.086626 Å^3
• Polar Surface Area: 69.64 Å^2