methyl 1-(2-aminophenyl)-5-methyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 53652
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(nc(cc1C)C(=O)OC)c1c(N)cccc1
• Canonical SMILES: COC(=O)c1nn(c(c1)C)c1ccccc1N
• InChI: InChI=1S/C12H13N3O2/c1-8-7-10(12(16)17-2)14-15(8)11-6-4-3-5-9(11)13/h3-7H,13H2,1-2H3
• InChIKey: GDSZWQFBHFWFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-aminophenyl)-5-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 1-(2-aminophenyl)-5-methylpyrazole-3-carboxylate
• Synonyms: Methyl 1-(2-aminophenyl)-5-methyl-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD17392912
• PubChem SID: 162058415
• PubChem CID: 51000234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6102606
• LogD (pH = 7.4): 1.6189156
• Log P: 1.619027
• Molar Refractivity: 65.9231 cm^3
• Polarizability: 24.740181 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%