2-[1-(4-aminophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 124815
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1(nc(c(c1C)CC(=O)O)C)c1ccc(N)cc1
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)c1ccc(cc1)N
• InChI: InChI=1S/C13H15N3O2/c1-8-12(7-13(17)18)9(2)16(15-8)11-5-3-10(14)4-6-11/h3-6H,7,14H2,1-2H3,(H,17,18)
• InChIKey: FXGLBLUBFBOLHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-aminophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
• Synonyms: 2-(1-(4-aminophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

Database IDs

• PubChem SID: 162219168
• PubChem CID: 50895867

CALCULATED PROPERTIES

• Acid pKa: 4.1015234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15089987
• LogD (pH = 7.4): -1.7674344
• Log P: 0.1160554
• Molar Refractivity: 70.1689 cm^3
• Polarizability: 26.255442 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true