1-[(2-fluorophenyl)methyl]-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 270815
• Molecular Formular: C10H11ClFN3
• Molecular Mass: 227.6658432
• Monoisotopic Mass: 227.06255327
• SMILES: n1(c(ccn1)N)Cc1c(F)cccc1.Cl
• Canonical SMILES: Fc1ccccc1Cn1nccc1N.Cl
• InChI: InChI=1S/C10H10FN3.ClH/c11-9-4-2-1-3-8(9)7-14-10(12)5-6-13-14;/h1-6H,7,12H2;1H
• InChIKey: AQTIYPDERPJVCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]pyrazol-3-amine hydrochloride
• Synonyms: 1-[(2-fluorophenyl)methyl]-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD17976996
• PubChem SID: 164326725
• PubChem CID: 50988659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5252572
• LogD (pH = 7.4): 1.5286032
• Log P: 1.528646
• Molar Refractivity: 63.7441 cm^3
• Polarizability: 19.296143 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.573

Product Information

• Purity: 95%