3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carbonyl chloride

C9H2ClF6N3OS — CID 141497315

IUPAC3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carbonyl chloride
SMILESO=C(Cl)c1cc(C(F)(F)F)nn1-c1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H2ClF6N3OS/c10-6(20)3-1-4(8(11,12)13)18-19(3)7-17-5(2-21-7)9(14,15)16/h1-2H
InChIKeyOEMJEVVBKVWFLI-UHFFFAOYSA-N
MW349.64 g/mol
LogP3.75
Rot. Bonds2

About 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carbonyl chloride

3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carbonyl chloride (PubChem CID 141497315) has the molecular formula C9H2ClF6N3OS and a molecular weight of 349.64 g/mol. Its IUPAC name is 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carbonyl chloride
PubChem CID141497315
Molecular FormulaC9H2ClF6N3OS
Molecular Weight349.64 g/mol
Exact Mass348.95
IUPAC Name3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carbonyl chloride
SMILESO=C(Cl)c1cc(C(F)(F)F)nn1-c1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H2ClF6N3OS/c10-6(20)3-1-4(8(11,12)13)18-19(3)7-17-5(2-21-7)9(14,15)16/h1-2H
InChIKeyOEMJEVVBKVWFLI-UHFFFAOYSA-N
XLogP3.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.64
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
CID 18446928
2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
CID 69300880
2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-(trifluoromethyl)-1,3-thiazole
CID 133422467
1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-amine
CID 69066579
1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 22250323
trans-(1R,2R)-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 167872607
N-cyclopropyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 163348930
[3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate
CID 1498258
[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174933563
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
CID 136883475
2-(chloromethyl)-4-(trifluoromethyl)-1,3-thiazole
CID 62921994
2-ethyl-5-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrazole-3-carboxamide
CID 71993367

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carbonyl chloride?
The IUPAC name of 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carbonyl chloride (CID 141497315) is 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carbonyl chloride.
What is the SMILES notation for 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carbonyl chloride?
The canonical SMILES for 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carbonyl chloride is O=C(Cl)c1cc(C(F)(F)F)nn1-c1nc(C(F)(F)F)cs1.
What is the InChIKey of 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carbonyl chloride?
The InChIKey is OEMJEVVBKVWFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2ClF6N3OS/c10-6(20)3-1-4(8(11,12)13)18-19(3)7-17-5(2-21-7)9(14,15)16/h1-2H.
What are the key properties of 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carbonyl chloride?
3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carbonyl chloride has a molecular weight of 349.64 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carbonyl chloride is sourced from PubChem (CID 141497315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).