5-(benzyloxy)-1H-pyrazol-3-amine

• ChemBase ID: 65766
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: [nH]1nc(cc1OCc1ccccc1)N
• Canonical SMILES: Nc1n[nH]c(c1)OCc1ccccc1
• InChI: InChI=1S/C10H11N3O/c11-9-6-10(13-12-9)14-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,11,12,13)
• InChIKey: DPMPAHAAODHNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(benzyloxy)-1H-pyrazol-3-amine
• Synonyms: 5-(Benzyloxy)-1H-pyrazol-3-amine

Database IDs

• CAS Number: 1000896-40-1
• MDL Number: MFCD18205693
• PubChem SID: 162031505
• PubChem CID: 15187833

CALCULATED PROPERTIES

• Acid pKa: 13.285553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6880656
• LogD (pH = 7.4): 1.6989136
• Log P: 1.6990542
• Molar Refractivity: 55.0884 cm^3
• Polarizability: 20.373669 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%