5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-3-ethyl-1,4-dimethylpyrazole

C18H21F5N2O — CID 153296124

IUPAC5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-3-ethyl-1,4-dimethylpyrazole
SMILESCCc1nn(C)c(-c2ccc(CCCC(F)(F)F)cc2OC(F)F)c1C
InChIInChI=1S/C18H21F5N2O/c1-4-14-11(2)16(25(3)24-14)13-8-7-12(6-5-9-18(21,22)23)10-15(13)26-17(19)20/h7-8,10,17H,4-6,9H2,1-3H3
InChIKeyLKMSJAYBMLBKGG-UHFFFAOYSA-N
MW376.37 g/mol
LogP5.44
Rot. Bonds7

About 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-3-ethyl-1,4-dimethylpyrazole

5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-3-ethyl-1,4-dimethylpyrazole (PubChem CID 153296124) has the molecular formula C18H21F5N2O and a molecular weight of 376.37 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-3-ethyl-1,4-dimethylpyrazole.

Molecular Properties

Compound Name5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-3-ethyl-1,4-dimethylpyrazole
PubChem CID153296124
Molecular FormulaC18H21F5N2O
Molecular Weight376.37 g/mol
Exact Mass376.16
IUPAC Name5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-3-ethyl-1,4-dimethylpyrazole
SMILESCCc1nn(C)c(-c2ccc(CCCC(F)(F)F)cc2OC(F)F)c1C
InChIInChI=1S/C18H21F5N2O/c1-4-14-11(2)16(25(3)24-14)13-8-7-12(6-5-9-18(21,22)23)10-15(13)26-17(19)20/h7-8,10,17H,4-6,9H2,1-3H3
InChIKeyLKMSJAYBMLBKGG-UHFFFAOYSA-N
XLogP5.44
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.37
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-3-ethyl-1,4-dimethylpyrazole?
The IUPAC name of 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-3-ethyl-1,4-dimethylpyrazole (CID 153296124) is 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-3-ethyl-1,4-dimethylpyrazole.
What is the SMILES notation for 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-3-ethyl-1,4-dimethylpyrazole?
The canonical SMILES for 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-3-ethyl-1,4-dimethylpyrazole is CCc1nn(C)c(-c2ccc(CCCC(F)(F)F)cc2OC(F)F)c1C.
What is the InChIKey of 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-3-ethyl-1,4-dimethylpyrazole?
The InChIKey is LKMSJAYBMLBKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F5N2O/c1-4-14-11(2)16(25(3)24-14)13-8-7-12(6-5-9-18(21,22)23)10-15(13)26-17(19)20/h7-8,10,17H,4-6,9H2,1-3H3.
What are the key properties of 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-3-ethyl-1,4-dimethylpyrazole?
5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-3-ethyl-1,4-dimethylpyrazole has a molecular weight of 376.37 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-3-ethyl-1,4-dimethylpyrazole is sourced from PubChem (CID 153296124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).