methyl 4-amino-1-methyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 309878
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(n(ncc1N)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)cnn1C
• InChI: InChI=1S/C6H9N3O2/c1-9-5(6(10)11-2)4(7)3-8-9/h3H,7H2,1-2H3
• InChIKey: WMYQZQLKVASMIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-1-methyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 4-amino-2-methylpyrazole-3-carboxylate
• Synonyms: methyl 4-amino-1-methyl-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 923283-54-9
• MDL Number: MFCD04969992

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14565656
• LogD (pH = 7.4): 0.14565799
• Log P: 0.145658
• Molar Refractivity: 51.5646 cm^3
• Polarizability: 14.554139 Å^3
• Polar Surface Area: 70.14 Å^2