2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole

C14H6Cl2F6N4O2S — CID 11386053

IUPAC2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCn1nc(-c2cc(Oc3nnc(C(F)(F)F)s3)c(Cl)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C14H6Cl2F6N4O2S/c1-26-10(28-12(18)19)8(16)9(25-26)4-2-7(5(15)3-6(4)17)27-13-24-23-11(29-13)14(20,21)22/h2-3,12H,1H3
InChIKeyUEICTNMOECUOLC-UHFFFAOYSA-N
MW479.19 g/mol
LogP5.80
Rot. Bonds5

About 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole

2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 11386053) has the molecular formula C14H6Cl2F6N4O2S and a molecular weight of 479.19 g/mol. Its IUPAC name is 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID11386053
Molecular FormulaC14H6Cl2F6N4O2S
Molecular Weight479.19 g/mol
Exact Mass477.95
IUPAC Name2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCn1nc(-c2cc(Oc3nnc(C(F)(F)F)s3)c(Cl)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C14H6Cl2F6N4O2S/c1-26-10(28-12(18)19)8(16)9(25-26)4-2-7(5(15)3-6(4)17)27-13-24-23-11(29-13)14(20,21)22/h2-3,12H,1H3
InChIKeyUEICTNMOECUOLC-UHFFFAOYSA-N
XLogP5.80
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.19
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-Chloro-3-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-difluoromethoxy-1-methylpyrazole
CID 11324880
4-Chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-5-(difluoromethoxy)-1-methyl-1H-pyrazole
CID 22392595
2-[2-Chloro-5-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 11293728
4-Chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 11407189
3-(4-Chloro-2-fluoro-5-propan-2-yloxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 11439056
3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-(1-methylethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 15278580
4-chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-(1-methylethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 15278581
4-Chloro-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 15390078
1-Methyl-3-(2-fluoro-4-chloro-5-methoxyphenyl)-5-trifluoromethyl-1H-pyrazole
CID 15525676
4-Chloro-3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672198
4-Chloro-3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 15672199
4-Chloro-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672200

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 11386053) is 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole is Cn1nc(-c2cc(Oc3nnc(C(F)(F)F)s3)c(Cl)cc2F)c(Cl)c1OC(F)F.
What is the InChIKey of 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is UEICTNMOECUOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F6N4O2S/c1-26-10(28-12(18)19)8(16)9(25-26)4-2-7(5(15)3-6(4)17)27-13-24-23-11(29-13)14(20,21)22/h2-3,12H,1H3.
What are the key properties of 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 479.19 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 11386053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).