5-(4-fluorophenyl)-4-methyl-1H-pyrazole

• ChemBase ID: 297497
• Molecular Formular: C10H9FN2
• Molecular Mass: 176.1902632
• Monoisotopic Mass: 176.07497652
• SMILES: Cc1cn[nH]c1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1C
• InChI: InChI=1S/C10H9FN2/c1-7-6-12-13-10(7)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)
• InChIKey: DSDCWXOENGTWKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-4-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(4-fluorophenyl)-4-methyl-2H-pyrazole
• Synonyms: 3-(4-Fluorophenyl)-4-methyl-1H-pyrazole; 3-(4-氟苯基)-4-甲基-1H-吡唑

Database IDs

• MDL Number: MFCD01940436
• PubChem SID: 180683028
• PubChem CID: 20686953

CALCULATED PROPERTIES

• Acid pKa: 14.777931
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5006373
• LogD (pH = 7.4): 2.5007777
• Log P: 2.5007796
• Molar Refractivity: 50.0167 cm^3
• Polarizability: 19.484299 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A