1-[4-(1H-pyrazol-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 285152
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(nccc1)c1ccc(cc1)C(N)C
• Canonical SMILES: CC(c1ccc(cc1)n1cccn1)N
• InChI: InChI=1S/C11H13N3/c1-9(12)10-3-5-11(6-4-10)14-8-2-7-13-14/h2-9H,12H2,1H3
• InChIKey: BCWSPVPPKRRCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-pyrazol-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(pyrazol-1-yl)phenyl]ethanamine
• Synonyms: 1-[4-(1H-pyrazol-1-yl)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD08572145
• PubChem SID: 180670683
• PubChem CID: 16640544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4083217
• LogD (pH = 7.4): -0.7003296
• Log P: 1.6014078
• Molar Refractivity: 57.3119 cm^3
• Polarizability: 22.652586 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 1.457

Product Information

• Purity: 95%