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

• ChemBase ID: 306429
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: c1(c(cn(n1)CC)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(cc1N)CC
• InChI: InChI=1S/C7H11N3O2/c1-3-10-4-5(8)6(9-10)7(11)12-2/h4H,3,8H2,1-2H3
• InChIKey: GBUTXWFQJYQYIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 923283-58-3
• MDL Number: MFCD05667200

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.768315
• LogD (pH = 7.4): 0.76831514
• Log P: 0.76831514
• Molar Refractivity: 56.0637 cm^3
• Polarizability: 16.378765 Å^3
• Polar Surface Area: 70.14 Å^2