5-(2,2-dimethylpropyl)-1H-pyrazol-3-amine

• ChemBase ID: 279361
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1[nH]c(cc1N)CC(C)(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)N)(C)C
• InChI: InChI=1S/C8H15N3/c1-8(2,3)5-6-4-7(9)11-10-6/h4H,5H2,1-3H3,(H3,9,10,11)
• InChIKey: CFXCZNOUGAEHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2-dimethylpropyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(2,2-dimethylpropyl)-1H-pyrazol-3-amine
• Synonyms: 5-(2,2-dimethylpropyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD10689230
• PubChem SID: 164335271
• PubChem CID: 33787841

CALCULATED PROPERTIES

• Acid pKa: 16.16763
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7738881
• LogD (pH = 7.4): 1.7963855
• Log P: 1.79668
• Molar Refractivity: 48.0577 cm^3
• Polarizability: 17.39056 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.989

Product Information

• Purity: 95%