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

• ChemBase ID: 144124
• Molecular Formular: C6H12ClN3
• Molecular Mass: 161.63258
• Monoisotopic Mass: 161.07197508
• SMILES: CCc1c(c([nH]n1)N)C.Cl
• Canonical SMILES: CCc1n[nH]c(c1C)N.Cl
• InChI: InChI=1S/C6H11N3.ClH/c1-3-5-4(2)6(7)9-8-5;/h3H2,1-2H3,(H3,7,8,9);1H
• InChIKey: NVDWGDRSXXLANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13186145
• PubChem SID: 162238341
• PubChem CID: 20377561

CALCULATED PROPERTIES

• Acid pKa: 15.888389
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.85112876
• LogD (pH = 7.4): 0.88270444
• Log P: 0.88312227
• Molar Refractivity: 37.9587 cm^3
• Polarizability: 13.637763 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 - CBR00790

Other Notes
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Legal Information
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