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

• ChemBase ID: 121112
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1(nc(c(c1C)CC(=O)O)C)Cc1ccc(N)cc1
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)Cc1ccc(cc1)N
• InChI: InChI=1S/C14H17N3O2/c1-9-13(7-14(18)19)10(2)17(16-9)8-11-3-5-12(15)6-4-11/h3-6H,7-8,15H2,1-2H3,(H,18,19)
• InChIKey: OBVUXHPIZXBCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215465
• PubChem CID: 71308057

CALCULATED PROPERTIES

• Acid pKa: 4.0911407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.015647216
• LogD (pH = 7.4): -1.7080433
• Log P: 0.4352105
• Molar Refractivity: 85.3232 cm^3
• Polarizability: 27.354025 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true