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

• ChemBase ID: 243135
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(ncc(c1)C)c1c(cc(C(=O)OC)cc1)N
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)n1ncc(c1)C
• InChI: InChI=1S/C12H13N3O2/c1-8-6-14-15(7-8)11-4-3-9(5-10(11)13)12(16)17-2/h3-7H,13H2,1-2H3
• InChIKey: BEIJDKVQTFRBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13343553
• PubChem SID: 164299045
• PubChem CID: 61311508

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7462254
• LogD (pH = 7.4): 1.7470264
• Log P: 1.7470367
• Molar Refractivity: 66.1866 cm^3
• Polarizability: 24.729317 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.907

Product Information

• Purity: 95%