1-(1-phenylethyl)-1H-pyrazol-3-amine

• ChemBase ID: 238144
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(nc(cc1)N)C(c1ccccc1)C
• Canonical SMILES: Nc1ccn(n1)C(c1ccccc1)C
• InChI: InChI=1S/C11H13N3/c1-9(10-5-3-2-4-6-10)14-8-7-11(12)13-14/h2-9H,1H3,(H2,12,13)
• InChIKey: ILDNOUIMSQWSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenylethyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(1-phenylethyl)pyrazol-3-amine
• Synonyms: 1-(1-phenylethyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD16810829
• PubChem SID: 164294054
• PubChem CID: 57021258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3022633
• LogD (pH = 7.4): 2.307617
• Log P: 2.3076856
• Molar Refractivity: 69.0067 cm^3
• Polarizability: 21.464722 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.739

Product Information

• Purity: 95%