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

• ChemBase ID: 123667
• Molecular Formular: C12H16Cl3N3
• Molecular Mass: 308.63454
• Monoisotopic Mass: 307.04098057
• SMILES: n1(nc(cc1C)C)Cc1c(ccc(c1)N)Cl.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)Cn1nc(cc1C)C)Cl.Cl.Cl
• InChI: InChI=1S/C12H14ClN3.2ClH/c1-8-5-9(2)16(15-8)7-10-6-11(14)3-4-12(10)13;;/h3-6H,7,14H2,1-2H3;2*1H
• InChIKey: HKALHPXGWKNXGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline dihydrochloride
• IUPAC Traditional name: 4-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]aniline dihydrochloride
• Synonyms: 4-chloro-3-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)aniline dihydrochloride

Database IDs

• PubChem SID: 162218020
• PubChem CID: 51051898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2243292
• LogD (pH = 7.4): 2.2315369
• Log P: 2.2316291
• Molar Refractivity: 78.8204 cm^3
• Polarizability: 25.009583 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl