1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-amine

• ChemBase ID: 264257
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1(nc(c(c1C)N)C)C(C)(C)C
• Canonical SMILES: Cc1nn(c(c1N)C)C(C)(C)C
• InChI: InChI=1S/C9H17N3/c1-6-8(10)7(2)12(11-6)9(3,4)5/h10H2,1-5H3
• InChIKey: YTLNMDVWNWUVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-tert-butyl-3,5-dimethylpyrazol-4-amine
• Synonyms: 1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD12192669
• PubChem SID: 164320167
• PubChem CID: 43531717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95617616
• LogD (pH = 7.4): 0.9570598
• Log P: 0.95707107
• Molar Refractivity: 63.2086 cm^3
• Polarizability: 19.07952 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.147

Product Information

• Purity: 95%