1-[(4-fluorophenyl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 57420
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: n1(c(ccn1)N)Cc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)Cn1nccc1N
• InChI: InChI=1S/C10H10FN3/c11-9-3-1-8(2-4-9)7-14-10(12)5-6-13-14/h1-6H,7,12H2
• InChIKey: RWCBQHWPRZCNCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(4-fluorophenyl)methyl]pyrazol-3-amine
• Synonyms: 1-(4-Fluorobenzyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD09737907
• PubChem SID: 162062183
• PubChem CID: 15129847

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5252497
• LogD (pH = 7.4): 1.5286031
• Log P: 1.528646
• Molar Refractivity: 63.7441 cm^3
• Polarizability: 19.29446 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.383

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%