2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine hydrochloride

• ChemBase ID: 24058
• Molecular Formular: C7H13Cl2N3
• Molecular Mass: 210.10422
• Monoisotopic Mass: 209.04865279
• SMILES: n1(c(c(c(n1)C)Cl)C)CCN.Cl
• Canonical SMILES: NCCn1nc(c(c1C)Cl)C.Cl
• InChI: InChI=1S/C7H12ClN3.ClH/c1-5-7(8)6(2)11(10-5)4-3-9;/h3-4,9H2,1-2H3;1H
• InChIKey: YJMWCJQBWODKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanamine hydrochloride
• Synonyms: 2-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD09759227
• PubChem SID: 160987365
• PubChem CID: 16192641

CALCULATED PROPERTIES

• Molar Refractivity: 57.4572 cm^3
• Polarizability: 17.705124 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4614327
• LogD (pH = 7.4): -1.6344781
• Log P: 0.53909826

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false