1-tert-butyl-1H-pyrazol-4-amine

• ChemBase ID: 53911
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1c(N)cn(n1)C(C)(C)C
• Canonical SMILES: CC(n1ncc(c1)N)(C)C
• InChI: InChI=1S/C7H13N3/c1-7(2,3)10-5-6(8)4-9-10/h4-5H,8H2,1-3H3
• InChIKey: JPUFJDDEDJUDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-tert-butylpyrazol-4-amine
• Synonyms: 1-tert-Butyl-1H-pyrazol-4-ylamine; 1-tert-butyl-1H-pyrazol-4-amine; 1-(tert-Butyl)-1H-pyrazol-4-amine

Database IDs

• CAS Number: 97421-13-1
• MDL Number: MFCD11845713
• PubChem SID: 162058674
• PubChem CID: 13469817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.62610495
• LogD (pH = 7.4): 0.6261391
• Log P: 0.6261396
• Molar Refractivity: 53.4674 cm^3
• Polarizability: 15.555798 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 0.709

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%