5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole

C18H13ClF4N2O3S — CID 22745528

IUPAC5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole
SMILESCOc1ccc(-c2cc(C(F)F)nn2-c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1Cl
InChIInChI=1S/C18H13ClF4N2O3S/c1-28-16-4-3-9(5-11(16)19)15-8-14(18(22)23)24-25(15)10-6-12(20)17(13(21)7-10)29(2,26)27/h3-8,18H,1-2H3
InChIKeyYUWWKDQSZGFDSM-UHFFFAOYSA-N
MW448.83 g/mol
LogP4.82
Rot. Bonds5

About 5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole

5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole (PubChem CID 22745528) has the molecular formula C18H13ClF4N2O3S and a molecular weight of 448.83 g/mol. Its IUPAC name is 5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole
PubChem CID22745528
Molecular FormulaC18H13ClF4N2O3S
Molecular Weight448.83 g/mol
Exact Mass448.03
IUPAC Name5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole
SMILESCOc1ccc(-c2cc(C(F)F)nn2-c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1Cl
InChIInChI=1S/C18H13ClF4N2O3S/c1-28-16-4-3-9(5-11(16)19)15-8-14(18(22)23)24-25(15)10-6-12(20)17(13(21)7-10)29(2,26)27/h3-8,18H,1-2H3
InChIKeyYUWWKDQSZGFDSM-UHFFFAOYSA-N
XLogP4.82
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole (CID 22745528) is 5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole is COc1ccc(-c2cc(C(F)F)nn2-c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole?
The InChIKey is YUWWKDQSZGFDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N2O3S/c1-28-16-4-3-9(5-11(16)19)15-8-14(18(22)23)24-25(15)10-6-12(20)17(13(21)7-10)29(2,26)27/h3-8,18H,1-2H3.
What are the key properties of 5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole?
5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole has a molecular weight of 448.83 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 22745528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).