methyl 4-amino-1-ethyl-3-methyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 246161
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: c1(n(nc(c1N)C)CC)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)nc(c1N)C
• InChI: InChI=1S/C8H13N3O2/c1-4-11-7(8(12)13-3)6(9)5(2)10-11/h4,9H2,1-3H3
• InChIKey: NKACTNNLKYBGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11108200
• PubChem SID: 164302071
• PubChem CID: 15836223

CALCULATED PROPERTIES

• Acid pKa: 19.822914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63382125
• LogD (pH = 7.4): 0.633836
• Log P: 0.63383615
• Molar Refractivity: 60.9047 cm^3
• Polarizability: 18.125376 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.192

Product Information

• Purity: 95%