[1-(2-phenylethyl)-1H-pyrazol-5-yl]methanamine

• ChemBase ID: 235672
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(c(ccn1)CN)CCc1ccccc1
• Canonical SMILES: NCc1ccnn1CCc1ccccc1
• InChI: InChI=1S/C12H15N3/c13-10-12-6-8-14-15(12)9-7-11-4-2-1-3-5-11/h1-6,8H,7,9-10,13H2
• InChIKey: DWUJGNZVNJLBKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-phenylethyl)-1H-pyrazol-5-yl]methanamine
• IUPAC Traditional name: [2-(2-phenylethyl)pyrazol-3-yl]methanamine
• Synonyms: [1-(2-phenylethyl)-1H-pyrazol-5-yl]methanamine

Database IDs

• MDL Number: MFCD20311135
• PubChem SID: 164291582
• PubChem CID: 64450880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3651478
• LogD (pH = 7.4): 0.105525255
• Log P: 1.4600098
• Molar Refractivity: 72.6799 cm^3
• Polarizability: 23.637117 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.306

Product Information

• Purity: 95%