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

• ChemBase ID: 58684
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1(cc(c(n1)C(=O)OCC)N)C
• Canonical SMILES: CCOC(=O)c1nn(cc1N)C
• InChI: InChI=1S/C7H11N3O2/c1-3-12-7(11)6-5(8)4-10(2)9-6/h4H,3,8H2,1-2H3
• InChIKey: CTLKSFPCZVBSFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16618430
• PubChem SID: 162063447
• PubChem CID: 18677369

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: 16.378927 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