5-(2-phenylethyl)-1H-pyrazol-3-amine

• ChemBase ID: 278096
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1c(cc([nH]1)CCc1ccccc1)N
• Canonical SMILES: Nc1n[nH]c(c1)CCc1ccccc1
• InChI: InChI=1S/C11H13N3/c12-11-8-10(13-14-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,12,13,14)
• InChIKey: XRFRSAFQLGCWFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylethyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(2-phenylethyl)-1H-pyrazol-3-amine
• Synonyms: 5-(2-phenylethyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD10689450
• PubChem SID: 164334006
• PubChem CID: 33788901

CALCULATED PROPERTIES

• Acid pKa: 16.186125
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.319765
• LogD (pH = 7.4): 2.3431118
• Log P: 2.3434176
• Molar Refractivity: 59.129 cm^3
• Polarizability: 21.390455 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 2.08

Product Information

• Purity: 95%