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

• ChemBase ID: 814567
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1(nc(c(c1N)C)C)C(C)(C)C
• Canonical SMILES: Cc1nn(c(c1C)N)C(C)(C)C
• InChI: InChI=1S/C9H17N3/c1-6-7(2)11-12(8(6)10)9(3,4)5/h10H2,1-5H3
• InChIKey: AXJSQZLMANKOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3,4-dimethyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-tert-butyl-4,5-dimethylpyrazol-3-amine
• Synonyms: 1-tert-butyl-3,4-dimethyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 947688-95-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.336883
• LogD (pH = 7.4): 1.3599204
• Log P: 1.3602221
• Molar Refractivity: 62.3534 cm^3
• Polarizability: 19.078758 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%