1-benzyl-1H-pyrazol-4-amine

• ChemBase ID: 24930
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(ncc(c1)N)Cc1ccccc1
• Canonical SMILES: Nc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C10H11N3/c11-10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7,11H2
• InChIKey: HKIIDGKOOZXNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-benzylpyrazol-4-amine
• Synonyms: 1-Benzyl-1H-pyrazol-4-amine

Database IDs

• CAS Number: 28466-62-8
• MDL Number: MFCD01693690
• PubChem SID: 160988237
• PubChem CID: 206694

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2966175
• LogD (pH = 7.4): 1.2966526
• Log P: 1.296653
• Molar Refractivity: 64.2744 cm^3
• Polarizability: 19.629404 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.43

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%