2-chloro-5-(trimethyl-1H-pyrazol-1-yl)aniline dihydrochloride

• ChemBase ID: 125031
• Molecular Formular: C12H16Cl3N3
• Molecular Mass: 308.63454
• Monoisotopic Mass: 307.04098057
• SMILES: n1(nc(c(c1C)C)C)c1cc(c(cc1)Cl)N.Cl.Cl
• Canonical SMILES: Nc1cc(ccc1Cl)n1nc(c(c1C)C)C.Cl.Cl
• InChI: InChI=1S/C12H14ClN3.2ClH/c1-7-8(2)15-16(9(7)3)10-4-5-11(13)12(14)6-10;;/h4-6H,14H2,1-3H3;2*1H
• InChIKey: HZDIXAGUQXZKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trimethyl-1H-pyrazol-1-yl)aniline dihydrochloride
• IUPAC Traditional name: 2-chloro-5-(trimethylpyrazol-1-yl)aniline dihydrochloride
• Synonyms: 2-chloro-5-(3,4,5-trimethyl-1H-pyrazol-1-yl)aniline dihydrochloride

Database IDs

• PubChem SID: 162219384
• PubChem CID: 56723843

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6762407
• LogD (pH = 7.4): 2.678507
• Log P: 2.678536
• Molar Refractivity: 68.7073 cm^3
• Polarizability: 25.686638 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl