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

• ChemBase ID: 55103
• Molecular Formular: C7H12ClN3O2
• Molecular Mass: 205.64208
• Monoisotopic Mass: 205.06180432
• SMILES: n1(cc(c(n1)C(=O)OC)N)CC.Cl
• Canonical SMILES: COC(=O)c1nn(cc1N)CC.Cl
• InChI: InChI=1S/C7H11N3O2.ClH/c1-3-10-4-5(8)6(9-10)7(11)12-2;/h4H,3,8H2,1-2H3;1H
• InChIKey: SXFZOQQOIBHINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969133
• PubChem SID: 162059866
• PubChem CID: 45157165

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
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false