3-(4-bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole

C12H9BrClF3N2O2 — CID 21265622

IUPAC3-(4-bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole
SMILESCOc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Br
InChIInChI=1S/C12H9BrClF3N2O2/c1-19-11(21-12(16)17)9(14)10(18-19)5-3-8(20-2)6(13)4-7(5)15/h3-4,12H,1-2H3
InChIKeyUHXRLXKOFMEFAZ-UHFFFAOYSA-N
MW385.57 g/mol
LogP4.25
Rot. Bonds4

About 3-(4-bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole

3-(4-bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 21265622) has the molecular formula C12H9BrClF3N2O2 and a molecular weight of 385.57 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name3-(4-bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID21265622
Molecular FormulaC12H9BrClF3N2O2
Molecular Weight385.57 g/mol
Exact Mass383.95
IUPAC Name3-(4-bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole
SMILESCOc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Br
InChIInChI=1S/C12H9BrClF3N2O2/c1-19-11(21-12(16)17)9(14)10(18-19)5-3-8(20-2)6(13)4-7(5)15/h3-4,12H,1-2H3
InChIKeyUHXRLXKOFMEFAZ-UHFFFAOYSA-N
XLogP4.25
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.57
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 3-(4-bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole (CID 21265622) is 3-(4-bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 3-(4-bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 3-(4-bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole is COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Br.
What is the InChIKey of 3-(4-bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is UHXRLXKOFMEFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClF3N2O2/c1-19-11(21-12(16)17)9(14)10(18-19)5-3-8(20-2)6(13)4-7(5)15/h3-4,12H,1-2H3.
What are the key properties of 3-(4-bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole?
3-(4-bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 385.57 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 21265622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).