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

C14H7ClF6N4O2S — CID 11293728

IUPAC2-[2-chloro-5-[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)cc1OC(F)F
InChIInChI=1S/C14H7ClF6N4O2S/c1-25-10(27-12(17)18)4-8(24-25)5-2-9(6(15)3-7(5)16)26-13-23-22-11(28-13)14(19,20)21/h2-4,12H,1H3
InChIKeyDVXBERCIDYTSNS-UHFFFAOYSA-N
MW444.74 g/mol
LogP5.14
Rot. Bonds5

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

2-[2-chloro-5-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 11293728) has the molecular formula C14H7ClF6N4O2S and a molecular weight of 444.74 g/mol. Its IUPAC name is 2-[2-chloro-5-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-chloro-5-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID11293728
Molecular FormulaC14H7ClF6N4O2S
Molecular Weight444.74 g/mol
Exact Mass443.99
IUPAC Name2-[2-chloro-5-[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)cc1OC(F)F
InChIInChI=1S/C14H7ClF6N4O2S/c1-25-10(27-12(17)18)4-8(24-25)5-2-9(6(15)3-7(5)16)26-13-23-22-11(28-13)14(19,20)21/h2-4,12H,1H3
InChIKeyDVXBERCIDYTSNS-UHFFFAOYSA-N
XLogP5.14
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 55.14
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-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 11386053
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
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
2-[2-Chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
CID 17808921
4-Chloro-3-(4-chloro-2-fluoro-5-phenoxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 18364653
1-Methyl-3-(2-fluoro-4-chloro-5-methoxyphenyl)-4-chloro-5-trifluoromethyl-1H-pyrazole
CID 18615648

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[2-chloro-5-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 11293728) is 2-[2-chloro-5-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-chloro-5-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-chloro-5-[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)cc1OC(F)F.
What is the InChIKey of 2-[2-chloro-5-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is DVXBERCIDYTSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF6N4O2S/c1-25-10(27-12(17)18)4-8(24-25)5-2-9(6(15)3-7(5)16)26-13-23-22-11(28-13)14(19,20)21/h2-4,12H,1H3.
What are the key properties of 2-[2-chloro-5-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[2-chloro-5-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 444.74 g/mol, XLogP of 5.14, 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-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 11293728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).