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

• ChemBase ID: 234939
• Molecular Formular: C9H18ClN3
• Molecular Mass: 203.71232
• Monoisotopic Mass: 203.11892527
• SMILES: n1n(c(c(c1C)CCN)C)CC.Cl
• Canonical SMILES: NCCc1c(C)nn(c1C)CC.Cl
• InChI: InChI=1S/C9H17N3.ClH/c1-4-12-8(3)9(5-6-10)7(2)11-12;/h4-6,10H2,1-3H3;1H
• InChIKey: AYWJOONUGUEVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056342
• PubChem SID: 164290849
• PubChem CID: 71755396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5002725
• LogD (pH = 7.4): -1.6901419
• Log P: 0.503275
• Molar Refractivity: 62.6796 cm^3
• Polarizability: 19.392525 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.285

Product Information

• Purity: 95%