3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid

C20H9ClF5N3O2S — CID 88850164

IUPAC3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid
SMILESO=C(S)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cccc(F)c2)c1C(F)(F)F
InChIInChI=1S/C20H9ClF5N3O2S/c21-12-5-2-6-13(23)14(12)16-15(19(30)32)17(31-28-16)11-8-27-29(18(11)20(24,25)26)10-4-1-3-9(22)7-10/h1-8H,(H,30,32)
InChIKeyCZNDJJIEZKZDDO-UHFFFAOYSA-N
MW485.82 g/mol
LogP6.21
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid

3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid (PubChem CID 88850164) has the molecular formula C20H9ClF5N3O2S and a molecular weight of 485.82 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid
PubChem CID88850164
Molecular FormulaC20H9ClF5N3O2S
Molecular Weight485.82 g/mol
Exact Mass485.00
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid
SMILESO=C(S)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cccc(F)c2)c1C(F)(F)F
InChIInChI=1S/C20H9ClF5N3O2S/c21-12-5-2-6-13(23)14(12)16-15(19(30)32)17(31-28-16)11-8-27-29(18(11)20(24,25)26)10-4-1-3-9(22)7-10/h1-8H,(H,30,32)
InChIKeyCZNDJJIEZKZDDO-UHFFFAOYSA-N
XLogP6.21
TPSA60.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.82
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-diazenyl-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxamide
CID 137037060
[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione
CID 88850364
O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate
CID 123150787
[3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]methanetriol
CID 169239043
methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 88850127
3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid
CID 123211367
propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 88853267
5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 123415620
O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate
CID 123421303
methyl 3-(2-chloro-6-fluorophenyl)-5-[1-[3-(4-chlorophenyl)-4-methoxycarbonyl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 86668513
[3-(2-chloro-6-fluorophenyl)-5-[1-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-propan-2-yloxymethanediol
CID 169239013
3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole
CID 176842434

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid (CID 88850164) is 3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid is O=C(S)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cccc(F)c2)c1C(F)(F)F.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid?
The InChIKey is CZNDJJIEZKZDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9ClF5N3O2S/c21-12-5-2-6-13(23)14(12)16-15(19(30)32)17(31-28-16)11-8-27-29(18(11)20(24,25)26)10-4-1-3-9(22)7-10/h1-8H,(H,30,32).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid?
3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid has a molecular weight of 485.82 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid is sourced from PubChem (CID 88850164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).