1-benzyl-1H-pyrazol-5-amine

• ChemBase ID: 53061
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(c(ccn1)N)Cc1ccccc1
• Canonical SMILES: Nc1ccnn1Cc1ccccc1
• InChI: InChI=1S/C10H11N3/c11-10-6-7-12-13(10)8-9-4-2-1-3-5-9/h1-7H,8,11H2
• InChIKey: CJDYNUBRSBSSJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-benzylpyrazol-3-amine
• Synonyms: 1-Benzyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 3528-51-6
• MDL Number: MFCD03596769
• PubChem SID: 162057824
• PubChem CID: 77061

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3825479
• LogD (pH = 7.4): 1.3859011
• Log P: 1.385944
• Molar Refractivity: 63.5277 cm^3
• Polarizability: 19.626896 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.24

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%