5-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole

C17H8ClF5N4OS — CID 139814350

IUPAC5-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(-c2oncc2-c2nc(-c3c(F)cccc3F)cs2)c1Cl
InChIInChI=1S/C17H8ClF5N4OS/c1-27-15(18)12(14(26-27)17(21,22)23)13-7(5-24-28-13)16-25-10(6-29-16)11-8(19)3-2-4-9(11)20/h2-6H,1H3
InChIKeyMNDSEXUDSHESIL-UHFFFAOYSA-N
MW446.79 g/mol
LogP5.82
Rot. Bonds3

About 5-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole

5-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole (PubChem CID 139814350) has the molecular formula C17H8ClF5N4OS and a molecular weight of 446.79 g/mol. Its IUPAC name is 5-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole
PubChem CID139814350
Molecular FormulaC17H8ClF5N4OS
Molecular Weight446.79 g/mol
Exact Mass446.00
IUPAC Name5-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(-c2oncc2-c2nc(-c3c(F)cccc3F)cs2)c1Cl
InChIInChI=1S/C17H8ClF5N4OS/c1-27-15(18)12(14(26-27)17(21,22)23)13-7(5-24-28-13)16-25-10(6-29-16)11-8(19)3-2-4-9(11)20/h2-6H,1H3
InChIKeyMNDSEXUDSHESIL-UHFFFAOYSA-N
XLogP5.82
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole?
The IUPAC name of 5-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole (CID 139814350) is 5-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole.
What is the SMILES notation for 5-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole?
The canonical SMILES for 5-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole is Cn1nc(C(F)(F)F)c(-c2oncc2-c2nc(-c3c(F)cccc3F)cs2)c1Cl.
What is the InChIKey of 5-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole?
The InChIKey is MNDSEXUDSHESIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF5N4OS/c1-27-15(18)12(14(26-27)17(21,22)23)13-7(5-24-28-13)16-25-10(6-29-16)11-8(19)3-2-4-9(11)20/h2-6H,1H3.
What are the key properties of 5-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole?
5-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole has a molecular weight of 446.79 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole is sourced from PubChem (CID 139814350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).