1-tert-butyl-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 42458
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1(c(cc(n1)C)N)C(C)(C)C
• Canonical SMILES: Cc1nn(c(c1)N)C(C)(C)C
• InChI: InChI=1S/C8H15N3/c1-6-5-7(9)11(10-6)8(2,3)4/h5H,9H2,1-4H3
• InChIKey: CMPRMWFPGYBHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-tert-butyl-5-methylpyrazol-3-amine
• Synonyms: 1-(tert-Butyl)-3-methyl-1H-pyrazol-5-ylamine; 1-tert-butyl-3-methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 141459-53-2
• MDL Number: MFCD00122731
• PubChem SID: 162047221
• PubChem CID: 737200

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82224935
• LogD (pH = 7.4): 0.8464829
• Log P: 0.84680074
• Molar Refractivity: 57.3122 cm^3
• Polarizability: 17.314638 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67 °C; 65-67°C; 66 - 68°C
• Hydrophobicity(logP): 0.936

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%