3-(difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole

C18H19F5N2O4S — CID 118434269

IUPAC3-(difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
SMILESCn1nc(OC(F)F)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C18H19F5N2O4S/c1-17(30(26,27)12-5-3-4-11(8-12)18(21,22)23)6-7-28-14(10-17)13-9-15(24-25(13)2)29-16(19)20/h3-5,8-9,14,16H,6-7,10H2,1-2H3
InChIKeyHHOZEELJDDHRPW-UHFFFAOYSA-N
MW454.42 g/mol
LogP4.12
Rot. Bonds5

About 3-(difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole

3-(difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole (PubChem CID 118434269) has the molecular formula C18H19F5N2O4S and a molecular weight of 454.42 g/mol. Its IUPAC name is 3-(difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole.

Molecular Properties

Compound Name3-(difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
PubChem CID118434269
Molecular FormulaC18H19F5N2O4S
Molecular Weight454.42 g/mol
Exact Mass454.10
IUPAC Name3-(difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
SMILESCn1nc(OC(F)F)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C18H19F5N2O4S/c1-17(30(26,27)12-5-3-4-11(8-12)18(21,22)23)6-7-28-14(10-17)13-9-15(24-25(13)2)29-16(19)20/h3-5,8-9,14,16H,6-7,10H2,1-2H3
InChIKeyHHOZEELJDDHRPW-UHFFFAOYSA-N
XLogP4.12
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The IUPAC name of 3-(difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole (CID 118434269) is 3-(difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole.
What is the SMILES notation for 3-(difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The canonical SMILES for 3-(difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole is Cn1nc(OC(F)F)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 3-(difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The InChIKey is HHOZEELJDDHRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F5N2O4S/c1-17(30(26,27)12-5-3-4-11(8-12)18(21,22)23)6-7-28-14(10-17)13-9-15(24-25(13)2)29-16(19)20/h3-5,8-9,14,16H,6-7,10H2,1-2H3.
What are the key properties of 3-(difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
3-(difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole has a molecular weight of 454.42 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole is sourced from PubChem (CID 118434269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).