2-(1-phenyl-1H-pyrazol-3-yl)ethan-1-amine

• ChemBase ID: 267414
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(nc(cc1)CCN)c1ccccc1
• Canonical SMILES: NCCc1ccn(n1)c1ccccc1
• InChI: InChI=1S/C11H13N3/c12-8-6-10-7-9-14(13-10)11-4-2-1-3-5-11/h1-5,7,9H,6,8,12H2
• InChIKey: URRPTBKQFRZAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-phenyl-1H-pyrazol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1-phenylpyrazol-3-yl)ethanamine
• Synonyms: 2-(1-phenyl-1H-pyrazol-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD02853702
• PubChem SID: 164323324
• PubChem CID: 47003016

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4896373
• LogD (pH = 7.4): -0.59234774
• Log P: 1.5033174
• Molar Refractivity: 57.0703 cm^3
• Polarizability: 22.57364 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.257

Product Information

• Purity: 95%