4-methyl-4H-pyrazol-3-amine hydrochloride

• ChemBase ID: 801422
• Molecular Formular: C4H8ClN3
• Molecular Mass: 133.57942
• Monoisotopic Mass: 133.04067495
• SMILES: Cl.N1=CC(C(=N1)N)C
• Canonical SMILES: NC1=NN=CC1C.Cl
• InChI: InChI=1S/C4H7N3.ClH/c1-3-2-6-7-4(3)5;/h2-3H,1H3,(H2,5,7);1H
• InChIKey: RBQRFDGDJVORBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4H-pyrazol-3-amine hydrochloride
• IUPAC Traditional name: 4-methyl-4H-pyrazol-3-amine hydrochloride
• Synonyms: 4-METHYL-4H-PYRAZOL-3-AMINE HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 13.918379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0751107
• LogD (pH = 7.4): -1.8441069
• Log P: -0.6277612
• Molar Refractivity: 27.0954 cm^3
• Polarizability: 9.972384 Å^3
• Polar Surface Area: 50.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%