2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole

C11H8BrF6N3O2S2 — CID 166373202

IUPAC2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESO=S(=O)(Cc1nc(C(F)(F)F)cs1)Cc1nn(CC(F)(F)F)cc1Br
InChIInChI=1S/C11H8BrF6N3O2S2/c12-6-1-21(5-10(13,14)15)20-7(6)3-25(22,23)4-9-19-8(2-24-9)11(16,17)18/h1-2H,3-5H2
InChIKeyMGHFZHHRLKKPAL-UHFFFAOYSA-N
MW472.23 g/mol
LogP3.80
Rot. Bonds5

About 2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole

2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 166373202) has the molecular formula C11H8BrF6N3O2S2 and a molecular weight of 472.23 g/mol. Its IUPAC name is 2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID166373202
Molecular FormulaC11H8BrF6N3O2S2
Molecular Weight472.23 g/mol
Exact Mass470.91
IUPAC Name2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESO=S(=O)(Cc1nc(C(F)(F)F)cs1)Cc1nn(CC(F)(F)F)cc1Br
InChIInChI=1S/C11H8BrF6N3O2S2/c12-6-1-21(5-10(13,14)15)20-7(6)3-25(22,23)4-9-19-8(2-24-9)11(16,17)18/h1-2H,3-5H2
InChIKeyMGHFZHHRLKKPAL-UHFFFAOYSA-N
XLogP3.80
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.23
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-ethylpyrazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
CID 166263702
2-(ethoxymethyl)-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfonylmethyl]-1,3,4-thiadiazole
CID 167759010
N-(dimethylsulfamoyl)-N-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methanamine
CID 71984699
2-(bromomethyl)-4-(trifluoromethyl)-1,3-thiazole
CID 67357137
2-(chloromethyl)-4-(trifluoromethyl)-1,3-thiazole
CID 62921994
N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiophene-2-sulfonamide
CID 71984704
4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole
CID 99841386
2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole
CID 171704149
4-chloro-2-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylsulfonylmethyl]-1,3-thiazole
CID 166303461
2-[(6-bromo-2-pyridinyl)oxymethyl]-4-(trifluoromethyl)-1,3-thiazole
CID 166088216
4-amino-N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pentanamide
CID 120563759
3-amino-N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]butanamide;hydrochloride
CID 119813026

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole (CID 166373202) is 2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole is O=S(=O)(Cc1nc(C(F)(F)F)cs1)Cc1nn(CC(F)(F)F)cc1Br.
What is the InChIKey of 2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is MGHFZHHRLKKPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF6N3O2S2/c12-6-1-21(5-10(13,14)15)20-7(6)3-25(22,23)4-9-19-8(2-24-9)11(16,17)18/h1-2H,3-5H2.
What are the key properties of 2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 472.23 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 166373202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).