1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole

C18H13BrF4N2O2S — CID 22745597

IUPAC1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole
SMILESCc1ccc(-n2nc(C(F)F)cc2-c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1Br
InChIInChI=1S/C18H13BrF4N2O2S/c1-9-3-4-11(7-12(9)19)25-16(8-15(24-25)18(22)23)10-5-13(20)17(14(21)6-10)28(2,26)27/h3-8,18H,1-2H3
InChIKeyFLKRZMYQKIBVJG-UHFFFAOYSA-N
MW477.28 g/mol
LogP5.23
Rot. Bonds4

About 1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole

1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole (PubChem CID 22745597) has the molecular formula C18H13BrF4N2O2S and a molecular weight of 477.28 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole
PubChem CID22745597
Molecular FormulaC18H13BrF4N2O2S
Molecular Weight477.28 g/mol
Exact Mass475.98
IUPAC Name1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole
SMILESCc1ccc(-n2nc(C(F)F)cc2-c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1Br
InChIInChI=1S/C18H13BrF4N2O2S/c1-9-3-4-11(7-12(9)19)25-16(8-15(24-25)18(22)23)10-5-13(20)17(14(21)6-10)28(2,26)27/h3-8,18H,1-2H3
InChIKeyFLKRZMYQKIBVJG-UHFFFAOYSA-N
XLogP5.23
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.28
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole (CID 22745597) is 1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole is Cc1ccc(-n2nc(C(F)F)cc2-c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole?
The InChIKey is FLKRZMYQKIBVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF4N2O2S/c1-9-3-4-11(7-12(9)19)25-16(8-15(24-25)18(22)23)10-5-13(20)17(14(21)6-10)28(2,26)27/h3-8,18H,1-2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole?
1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole has a molecular weight of 477.28 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 22745597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).