4-ethyl-3-methyl-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 144020
• Molecular Formular: C6H12ClN3
• Molecular Mass: 161.63258
• Monoisotopic Mass: 161.07197508
• SMILES: CCc1c(n[nH]c1N)C.Cl
• Canonical SMILES: CCc1c(N)[nH]nc1C.Cl
• InChI: InChI=1S/C6H11N3.ClH/c1-3-5-4(2)8-9-6(5)7;/h3H2,1-2H3,(H3,7,8,9);1H
• InChIKey: VHLJOHMPDPCSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-methyl-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 4-ethyl-5-methyl-2H-pyrazol-3-amine hydrochloride
• Synonyms: 4-Ethyl-3-methyl-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD13186200
• PubChem SID: 162238237
• PubChem CID: 53398873

CALCULATED PROPERTIES

• Acid pKa: 15.833453
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5903015
• LogD (pH = 7.4): 0.62667114
• Log P: 0.62715507
• Molar Refractivity: 37.9328 cm^3
• Polarizability: 13.637502 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H12ClN3

DETAILS

Sigma Aldrich - CBR00836

Other Notes
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Legal Information
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