4-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 34269
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: c1(c([nH]nc1C)N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1c(N)[nH]nc1C
• InChI: InChI=1S/C10H10FN3/c1-6-9(10(12)14-13-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H3,12,13,14)
• InChIKey: LRMAIRSHUYHWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1119390-95-2
• MDL Number: MFCD00112674
• PubChem SID: 160997576
• PubChem CID: 2727334

CALCULATED PROPERTIES

• Acid pKa: 14.903096
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.439206
• LogD (pH = 7.4): 1.4588362
• Log P: 1.4590924
• Molar Refractivity: 53.6432 cm^3
• Polarizability: 20.623081 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.603

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%