3-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 312219
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(nc(c(c1C)N)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1nc(c(c1C)N)C
• InChI: InChI=1S/C12H13N3O2/c1-7-11(13)8(2)15(14-7)10-5-3-4-9(6-10)12(16)17/h3-6H,13H2,1-2H3,(H,16,17)
• InChIKey: PJFLKWSUDICIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(4-amino-3,5-dimethylpyrazol-1-yl)benzoic acid
• Synonyms: 3-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid

Database IDs

• CAS Number: 1015846-04-4
• MDL Number: MFCD08691860

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3498724
• LogD (pH = 7.4): -1.974313
• Log P: 1.0476557
• Molar Refractivity: 66.1175 cm^3
• Polarizability: 24.395777 Å^3
• Polar Surface Area: 81.14 Å^2