3-methyl-1H-pyrazol-4-amine dihydrochloride

• ChemBase ID: 120807
• Molecular Formular: C4H9Cl2N3
• Molecular Mass: 170.04036
• Monoisotopic Mass: 169.01735266
• SMILES: c1(c(n[nH]c1)C)N.Cl.Cl
• Canonical SMILES: Nc1c[nH]nc1C.Cl.Cl
• InChI: InChI=1S/C4H7N3.2ClH/c1-3-4(5)2-6-7-3;;/h2H,5H2,1H3,(H,6,7);2*1H
• InChIKey: QXNDZAPAEACKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-pyrazol-4-amine dihydrochloride
• IUPAC Traditional name: 3-methyl-1H-pyrazol-4-amine dihydrochloride
• Synonyms: 3-methyl-1H-pyrazol-4-amine dihydrochloride

Database IDs

• PubChem SID: 162215160
• PubChem CID: 50998688

CALCULATED PROPERTIES

• Acid pKa: 18.557104
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.42076203
• LogD (pH = 7.4): -0.42013398
• Log P: -0.420126
• Molar Refractivity: 29.0373 cm^3
• Polarizability: 10.04361 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl