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

• ChemBase ID: 247626
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1n(c(cc1C(C)(C)C)N)CC
• Canonical SMILES: CCn1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C9H17N3/c1-5-12-8(10)6-7(11-12)9(2,3)4/h6H,5,10H2,1-4H3
• InChIKey: LWVOMKQXJWRIIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14620029
• PubChem SID: 164303536
• PubChem CID: 61265722

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9353929
• LogD (pH = 7.4): 1.9490091
• Log P: 1.9491855
• Molar Refractivity: 61.9576 cm^3
• Polarizability: 19.155825 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%