1-tert-butyl-4-ethyl-1H-pyrazol-5-amine

• ChemBase ID: 814569
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1(ncc(c1N)CC)C(C)(C)C
• Canonical SMILES: CCc1cnn(c1N)C(C)(C)C
• InChI: InChI=1S/C9H17N3/c1-5-7-6-11-12(8(7)10)9(2,3)4/h6H,5,10H2,1-4H3
• InChIKey: ZZKCHKXIXHRIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-ethyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-tert-butyl-4-ethylpyrazol-3-amine
• Synonyms: 1-tert-butyl-4-ethyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 947688-94-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6699637
• LogD (pH = 7.4): 1.6733769
• Log P: 1.6734207
• Molar Refractivity: 62.3629 cm^3
• Polarizability: 19.15855 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%