methyl 5-amino-1-methyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 289042
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: O=C(c1nn(C)c(N)c1)OC
• Canonical SMILES: COC(=O)c1nn(c(c1)N)C
• InChI: InChI=1S/C6H9N3O2/c1-9-5(7)3-4(8-9)6(10)11-2/h3H,7H2,1-2H3
• InChIKey: WUIXVASZWOGVEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 5-amino-1-methylpyrazole-3-carboxylate
• Synonyms: Methyl 5-amino-1-methyl-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 92406-53-6
• MDL Number: MFCD10697500
• PubChem SID: 180674573
• PubChem CID: 13324840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1492144
• LogD (pH = 7.4): -0.14920194
• Log P: -0.14920178
• Molar Refractivity: 50.5684 cm^3
• Polarizability: 14.554773 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%