1,3-di-tert-butyl-1H-pyrazol-5-amine

• ChemBase ID: 262506
• Molecular Formular: C11H21N3
• Molecular Mass: 195.30454
• Monoisotopic Mass: 195.17354769
• SMILES: n1(nc(cc1N)C(C)(C)C)C(C)(C)C
• Canonical SMILES: Nc1cc(nn1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C11H21N3/c1-10(2,3)8-7-9(12)14(13-8)11(4,5)6/h7H,12H2,1-6H3
• InChIKey: CQCGLMBJVRDWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-di-tert-butyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2,5-di-tert-butylpyrazol-3-amine
• Synonyms: 1,3-di-tert-butyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD12168890
• PubChem SID: 164318416
• PubChem CID: 43381453

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6342793
• LogD (pH = 7.4): 2.6461833
• Log P: 2.6463373
• Molar Refractivity: 71.0146 cm^3
• Polarizability: 22.84161 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.305

Product Information

• Purity: 95%