1-methyl-N-(propan-2-yl)-1H-pyrazol-4-amine dihydrochloride

• ChemBase ID: 268207
• Molecular Formular: C7H15Cl2N3
• Molecular Mass: 212.1201
• Monoisotopic Mass: 211.06430286
• SMILES: n1n(cc(c1)NC(C)C)C.Cl.Cl
• Canonical SMILES: CC(Nc1cnn(c1)C)C.Cl.Cl
• InChI: InChI=1S/C7H13N3.2ClH/c1-6(2)9-7-4-8-10(3)5-7;;/h4-6,9H,1-3H3;2*1H
• InChIKey: GOHIGZKHRSCARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(propan-2-yl)-1H-pyrazol-4-amine dihydrochloride
• IUPAC Traditional name: N-isopropyl-1-methylpyrazol-4-amine dihydrochloride
• Synonyms: 1-methyl-N-(propan-2-yl)-1H-pyrazol-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD16547740
• PubChem SID: 164324117
• PubChem CID: 47003251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6472279
• LogD (pH = 7.4): 0.6472665
• Log P: 0.647267
• Molar Refractivity: 54.3226 cm^3
• Polarizability: 15.555589 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.071

Product Information

• Purity: 95%