3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide

C14H12ClF3N4OS — CID 91003267

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide
SMILESC=CCNC(=S)n1nc(Oc2ncc(C(F)(F)F)cc2Cl)cc1C
InChIInChI=1S/C14H12ClF3N4OS/c1-3-4-19-13(24)22-8(2)5-11(21-22)23-12-10(15)6-9(7-20-12)14(16,17)18/h3,5-7H,1,4H2,2H3,(H,19,24)
InChIKeyZXNCPVUUDJSHOI-UHFFFAOYSA-N
MW376.79 g/mol
LogP3.96
Rot. Bonds4

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide (PubChem CID 91003267) has the molecular formula C14H12ClF3N4OS and a molecular weight of 376.79 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide
PubChem CID91003267
Molecular FormulaC14H12ClF3N4OS
Molecular Weight376.79 g/mol
Exact Mass376.04
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide
SMILESC=CCNC(=S)n1nc(Oc2ncc(C(F)(F)F)cc2Cl)cc1C
InChIInChI=1S/C14H12ClF3N4OS/c1-3-4-19-13(24)22-8(2)5-11(21-22)23-12-10(15)6-9(7-20-12)14(16,17)18/h3,5-7H,1,4H2,2H3,(H,19,24)
InChIKeyZXNCPVUUDJSHOI-UHFFFAOYSA-N
XLogP3.96
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.79
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea
CID 3334246
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-ethyl-N-methylpyrazole-1-carboximidate
CID 59371227
N-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide
CID 91458696
3-chloro-2-methoxy-5-(trifluoromethyl)pyridine;molecular hydrogen
CID 161307255
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide
CID 91337033
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide
CID 160743134
3-chloro-2-[4-(3,3-dichloroprop-2-enoxy)-2,6-dimethylphenoxy]-5-(trifluoromethyl)pyridine
CID 21466401
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119138303
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide
CID 91298169
3-chloro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 175669606
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119138302

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide (CID 91003267) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide is C=CCNC(=S)n1nc(Oc2ncc(C(F)(F)F)cc2Cl)cc1C.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide?
The InChIKey is ZXNCPVUUDJSHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4OS/c1-3-4-19-13(24)22-8(2)5-11(21-22)23-12-10(15)6-9(7-20-12)14(16,17)18/h3,5-7H,1,4H2,2H3,(H,19,24).
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide has a molecular weight of 376.79 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide is sourced from PubChem (CID 91003267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).