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

• ChemBase ID: 71821
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1(nc(c(c1)C(=O)OCC)N)C
• Canonical SMILES: CCOC(=O)c1cn(nc1N)C
• InChI: InChI=1S/C7H11N3O2/c1-3-12-7(11)5-4-10(2)9-6(5)8/h4H,3H2,1-2H3,(H2,8,9)
• InChIKey: PVPKAOUYPAEICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21230-43-3
• MDL Number: MFCD00101268
• PubChem SID: 162037187
• PubChem CID: 252927

CALCULATED PROPERTIES

• Acid pKa: 18.461178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.176332
• LogD (pH = 7.4): 1.1769149
• Log P: 1.1769223
• Molar Refractivity: 56.7492 cm^3
• Polarizability: 16.365934 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.973

Safety Information

• Storage Warning: IRRITANT; Irritant

Product Information

• Purity: 95%