2-phenyl-2-(1H-pyrazol-1-yl)ethan-1-amine

• ChemBase ID: 281540
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(nccc1)C(c1ccccc1)CN
• Canonical SMILES: NCC(n1cccn1)c1ccccc1
• InChI: InChI=1S/C11H13N3/c12-9-11(14-8-4-7-13-14)10-5-2-1-3-6-10/h1-8,11H,9,12H2
• InChIKey: PWFOXFPTRSSNOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(1H-pyrazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-phenyl-2-(pyrazol-1-yl)ethanamine
• Synonyms: 2-phenyl-2-(1H-pyrazol-1-yl)ethanamine

Database IDs

• MDL Number: MFCD13196349
• PubChem SID: 180667071
• PubChem CID: 45792667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5320469
• LogD (pH = 7.4): -0.26346618
• Log P: 1.3883623
• Molar Refractivity: 67.194 cm^3
• Polarizability: 21.871109 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.29

Product Information

• Purity: 95%