4-ethyl-1,3-dimethyl-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 24057
• Molecular Formular: C7H14ClN3
• Molecular Mass: 175.65916
• Monoisotopic Mass: 175.08762514
• SMILES: c1(c(c(nn1C)C)CC)N.Cl
• Canonical SMILES: CCc1c(C)nn(c1N)C.Cl
• InChI: InChI=1S/C7H13N3.ClH/c1-4-6-5(2)9-10(3)7(6)8;/h4,8H2,1-3H3;1H
• InChIKey: QBDLYTCJNXQBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1,3-dimethyl-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 4-ethyl-2,5-dimethylpyrazol-3-amine hydrochloride
• Synonyms: 4-Ethyl-2,5-dimethyl-2H-pyrazol-3-ylamine hydrochloride

Database IDs

• MDL Number: MFCD09997624
• PubChem SID: 160987364
• PubChem CID: 46735957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7240343
• LogD (pH = 7.4): 0.75048333
• Log P: 0.7508311
• Molar Refractivity: 53.1488 cm^3
• Polarizability: 15.396774 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false