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

• ChemBase ID: 16716
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(C(c2ccccc2)C)c(ccn1)N
• Canonical SMILES: Nc1ccnn1C(c1ccccc1)C
• InChI: InChI=1S/C11H13N3/c1-9(10-5-3-2-4-6-10)14-11(12)7-8-13-14/h2-9H,12H2,1H3
• InChIKey: IGLWFDGTGHDOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3524-13-8
• MDL Number: MFCD03596776
• PubChem SID: 160980023
• PubChem CID: 3152196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7993411
• LogD (pH = 7.4): 1.8024789
• Log P: 1.8025191
• Molar Refractivity: 67.9465 cm^3
• Polarizability: 21.470436 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 204°C
• Hydrophobicity(logP): 1.549

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%