[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine dihydrochloride

• ChemBase ID: 15845
• Molecular Formular: C8H17Cl2N3
• Molecular Mass: 226.14668
• Monoisotopic Mass: 225.07995292
• SMILES: c1(c(n[nH]c1C)C)C(NC)C.Cl.Cl
• Canonical SMILES: CNC(c1c(C)n[nH]c1C)C.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c1-5(9-4)8-6(2)10-11-7(8)3;;/h5,9H,1-4H3,(H,10,11);2*1H
• InChIKey: NQZVHDSHZLFNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine dihydrochloride
• IUPAC Traditional name: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine dihydrochloride
• Synonyms: [1-(3,5-Dimethyl-1H-pyrazol-4-yl)ethyl]methylamine dihydrochloride

Database IDs

• MDL Number: MFCD06800634
• PubChem SID: 160979152
• PubChem CID: 45075091

CALCULATED PROPERTIES

• Acid pKa: 15.018757
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5398347
• LogD (pH = 7.4): -1.2469361
• Log P: 0.58328515
• Molar Refractivity: 47.1534 cm^3
• Polarizability: 17.706354 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false