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

• ChemBase ID: 18193
• Molecular Formular: C7H12ClN3
• Molecular Mass: 173.64328
• Monoisotopic Mass: 173.07197508
• SMILES: n1(nc(c(c1C)Cl)C)CCN
• Canonical SMILES: NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C7H12ClN3/c1-5-7(8)6(2)11(10-5)4-3-9/h3-4,9H2,1-2H3
• InChIKey: PFJTZFXCKUWHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 925634-46-4
• MDL Number: MFCD04967723
• PubChem SID: 160981500
• PubChem CID: 6484254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4614327
• LogD (pH = 7.4): -1.6344781
• Log P: 0.53909826
• 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

PROPERTIES

Physical Property

• Partition Coefficient: 0.073

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%