methyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate

• ChemBase ID: 312100
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(c(cc(n1)C)N)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)n1nc(cc1N)C
• InChI: InChI=1S/C12H13N3O2/c1-8-7-11(13)15(14-8)10-5-3-9(4-6-10)12(16)17-2/h3-7H,13H2,1-2H3
• InChIKey: VDVAPLGNGFCWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-amino-3-methylpyrazol-1-yl)benzoate
• Synonyms: methyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate

Database IDs

• CAS Number: 895042-62-3
• MDL Number: MFCD06135850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.442476
• LogD (pH = 7.4): 1.4541259
• Log P: 1.4542766
• Molar Refractivity: 64.9902 cm^3
• Polarizability: 24.721579 Å^3
• Polar Surface Area: 70.14 Å^2