5-[(benzyloxy)methyl]-1H-pyrazol-3-amine

• ChemBase ID: 65772
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1c(cc([nH]1)COCc1ccccc1)N
• Canonical SMILES: Nc1n[nH]c(c1)COCc1ccccc1
• InChI: InChI=1S/C11H13N3O/c12-11-6-10(13-14-11)8-15-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H3,12,13,14)
• InChIKey: YIBUHJHRURIGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(benzyloxy)methyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-[(benzyloxy)methyl]-1H-pyrazol-3-amine
• Synonyms: 5-(Benzyloxymethyl)-1H-pyrazol-3-amine

Database IDs

• CAS Number: 393590-62-0
• MDL Number: MFCD22199261
• PubChem SID: 162031511
• PubChem CID: 10899713

CALCULATED PROPERTIES

• Acid pKa: 15.250328
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5566902
• LogD (pH = 7.4): 1.5631297
• Log P: 1.5632124
• Molar Refractivity: 60.8165 cm^3
• Polarizability: 22.223858 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%