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

• ChemBase ID: 63608
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: Nc1ccnn1Cc1c(cccc1)F
• Canonical SMILES: Fc1ccccc1Cn1nccc1N
• InChI: InChI=1S/C10H10FN3/c11-9-4-2-1-3-8(9)7-14-10(12)5-6-13-14/h1-6H,7,12H2
• InChIKey: FAWKBOJEHYLCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1152858-54-2
• MDL Number: MFCD09817041
• PubChem SID: 162029347
• PubChem CID: 18425520

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%