ethyl 5-hydrazinyl-3-methyl-1H-pyrazole-4-carboxylate hydrochloride

• ChemBase ID: 79926
• Molecular Formular: C7H13ClN4O2
• Molecular Mass: 220.65672
• Monoisotopic Mass: 220.07270336
• SMILES: n1c(c(c([nH]1)NN)C(=O)OCC)C.Cl
• Canonical SMILES: CCOC(=O)c1c(NN)[nH]nc1C.Cl
• InChI: InChI=1S/C7H12N4O2.ClH/c1-3-13-7(12)5-4(2)10-11-6(5)9-8;/h3,8H2,1-2H3,(H2,9,10,11);1H
• InChIKey: MIVXLCHQGQNODO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydrazinyl-3-methyl-1H-pyrazole-4-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 3-hydrazinyl-5-methyl-2H-pyrazole-4-carboxylate hydrochloride
• Synonyms: ethyl 5-hydrazino-3-methyl-1H-pyrazole-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD00829113
• PubChem SID: 162044689
• PubChem CID: 2775616

CALCULATED PROPERTIES

• Acid pKa: 11.035724
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.85134757
• LogD (pH = 7.4): 0.899274
• Log P: 0.9000185
• Molar Refractivity: 50.0708 cm^3
• Polarizability: 17.804739 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true