methyl 4-amino-1-methyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 308383
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(c(cn(n1)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(cc1N)C
• InChI: InChI=1S/C6H9N3O2/c1-9-3-4(7)5(8-9)6(10)11-2/h3H,7H2,1-2H3
• InChIKey: UBOGPSNFKMAOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-amino-1-methylpyrazole-3-carboxylate
• Synonyms: methyl 4-amino-1-methyl-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 637336-53-9
• MDL Number: MFCD04969986

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41150707
• LogD (pH = 7.4): 0.41150722
• Log P: 0.41150722
• Molar Refractivity: 51.3151 cm^3
• Polarizability: 14.557398 Å^3
• Polar Surface Area: 70.14 Å^2