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

• ChemBase ID: 266984
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: n1(c(cc(n1)CC(C)(C)C)N)c1ccccc1
• Canonical SMILES: Nc1cc(nn1c1ccccc1)CC(C)(C)C
• InChI: InChI=1S/C14H19N3/c1-14(2,3)10-11-9-13(15)17(16-11)12-7-5-4-6-8-12/h4-9H,10,15H2,1-3H3
• InChIKey: LUSMIAQSCDSBNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11209752
• PubChem SID: 164322894
• PubChem CID: 43158965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1750264
• LogD (pH = 7.4): 3.1828694
• Log P: 3.1829703
• Molar Refractivity: 71.2165 cm^3
• Polarizability: 27.704636 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.537

Product Information

• Purity: 95%