2-[(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid

• ChemBase ID: 71792
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1(c(c(c(n1)C)N)C)Cc1ccccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1Cn1nc(c(c1C)N)C
• InChI: InChI=1S/C13H15N3O2/c1-8-12(14)9(2)16(15-8)7-10-5-3-4-6-11(10)13(17)18/h3-6H,7,14H2,1-2H3,(H,17,18)
• InChIKey: UGVUIVRNDHVVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 2-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
• Synonyms: 2-[(4-Amino-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid

Database IDs

• PubChem SID: 162103949
• PubChem CID: 53371453

CALCULATED PROPERTIES

• Acid pKa: 3.7221932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5601366
• LogD (pH = 7.4): -2.038662
• Log P: 0.9707141
• Molar Refractivity: 81.2718 cm^3
• Polarizability: 25.490332 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT