1-(1-tert-butyl-3-methyl-1H-pyrazol-4-yl)ethan-1-amine

• ChemBase ID: 281517
• Molecular Formular: C10H19N3
• Molecular Mass: 181.27796
• Monoisotopic Mass: 181.15789762
• SMILES: c1(cn(nc1C)C(C)(C)C)C(N)C
• Canonical SMILES: CC(c1cn(nc1C)C(C)(C)C)N
• InChI: InChI=1S/C10H19N3/c1-7(11)9-6-13(10(3,4)5)12-8(9)2/h6-7H,11H2,1-5H3
• InChIKey: FQUDDGOENFKEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-tert-butyl-3-methyl-1H-pyrazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1-tert-butyl-3-methylpyrazol-4-yl)ethanamine
• Synonyms: 1-(1-tert-butyl-3-methyl-1H-pyrazol-4-yl)ethanamine

Database IDs

• MDL Number: MFCD13196331
• PubChem SID: 180667048
• PubChem CID: 45792652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8358533
• LogD (pH = 7.4): -0.7452845
• Log P: 1.1287792
• Molar Refractivity: 66.2507 cm^3
• Polarizability: 21.391836 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.974

Product Information

• Purity: 95%