O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate

C20H11ClF4N4O2S — CID 123421303

IUPACO-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate
SMILESCOC(=S)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cccnc2)c1C(F)(F)F
InChIInChI=1S/C20H11ClF4N4O2S/c1-30-19(32)15-16(14-12(21)5-2-6-13(14)22)28-31-17(15)11-9-27-29(18(11)20(23,24)25)10-4-3-7-26-8-10/h2-9H,1H3
InChIKeyUKJQYEOCRYYTJP-UHFFFAOYSA-N
MW482.85 g/mol
LogP5.72
Rot. Bonds4

About O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate

O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate (PubChem CID 123421303) has the molecular formula C20H11ClF4N4O2S and a molecular weight of 482.85 g/mol. Its IUPAC name is O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate.

Molecular Properties

Compound NameO-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate
PubChem CID123421303
Molecular FormulaC20H11ClF4N4O2S
Molecular Weight482.85 g/mol
Exact Mass482.02
IUPAC NameO-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate
SMILESCOC(=S)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cccnc2)c1C(F)(F)F
InChIInChI=1S/C20H11ClF4N4O2S/c1-30-19(32)15-16(14-12(21)5-2-6-13(14)22)28-31-17(15)11-9-27-29(18(11)20(23,24)25)10-4-3-7-26-8-10/h2-9H,1H3
InChIKeyUKJQYEOCRYYTJP-UHFFFAOYSA-N
XLogP5.72
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.85
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid
CID 88850164
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-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione
CID 88850364
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)-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-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]methanetriol
CID 169239043
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
3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole
CID 176842434
[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
ethyl 5-[1-(2-acetamidophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate;ethyl 5-[1-(2-aminophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate
CID 158152717

Frequently Asked Questions

What is the IUPAC name of O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate?
The IUPAC name of O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate (CID 123421303) is O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate.
What is the SMILES notation for O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate?
The canonical SMILES for O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate is COC(=S)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cccnc2)c1C(F)(F)F.
What is the InChIKey of O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate?
The InChIKey is UKJQYEOCRYYTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF4N4O2S/c1-30-19(32)15-16(14-12(21)5-2-6-13(14)22)28-31-17(15)11-9-27-29(18(11)20(23,24)25)10-4-3-7-26-8-10/h2-9H,1H3.
What are the key properties of O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate?
O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate has a molecular weight of 482.85 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate is sourced from PubChem (CID 123421303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).