4-methyl-1-(2-methylpropyl)-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 55141
• Molecular Formular: C8H16ClN3
• Molecular Mass: 189.68574
• Monoisotopic Mass: 189.10327521
• SMILES: n1(c(c(cn1)C)N)CC(C)C.Cl
• Canonical SMILES: CC(Cn1ncc(c1N)C)C.Cl
• InChI: InChI=1S/C8H15N3.ClH/c1-6(2)5-11-8(9)7(3)4-10-11;/h4,6H,5,9H2,1-3H3;1H
• InChIKey: OOHCCXTXJFYFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(2-methylpropyl)-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 4-methyl-2-(2-methylpropyl)pyrazol-3-amine hydrochloride
• Synonyms: 1-Isobutyl-4-methyl-1H-pyrazol-5-amine hydrochloride; 1-Isobutyl-4-methyl-1H-pyrazol-5-amine hydrochloride

Database IDs

• CAS Number: 3702-15-6
• MDL Number: MFCD13857375
• PubChem SID: 162059904
• PubChem CID: 53398871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4145464
• LogD (pH = 7.4): 1.4191366
• Log P: 1.4191955
• Molar Refractivity: 57.7005 cm^3
• Polarizability: 17.317522 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H16ClN3

DETAILS

Sigma Aldrich - CBR00823

Other Notes
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Legal Information
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