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

• ChemBase ID: 312043
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: N1(C(=O)CC(=N1)CCC)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCCC1=NN(C(=O)C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H14N2O3/c1-2-4-10-8-12(16)15(14-10)11-6-3-5-9(7-11)13(17)18/h3,5-7H,2,4,8H2,1H3,(H,17,18)
• InChIKey: OEGWWGDLMDYAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 701221-57-0
• MDL Number: MFCD04218376

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6942522
• LogD (pH = 7.4): -0.8997096
• Log P: 2.3293881
• Molar Refractivity: 65.9766 cm^3
• Polarizability: 24.92052 Å^3
• Polar Surface Area: 69.97 Å^2