4-bromo-3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole

C14H12BrF3N4O2S2 — CID 2820450

IUPAC4-bromo-3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)c(C)c1Br
InChIInChI=1S/C14H12BrF3N4O2S2/c1-7-13(15)8(2)22(19-7)26(23,24)12-5-4-10(25-12)9-6-11(14(16,17)18)21(3)20-9/h4-6H,1-3H3
InChIKeySJJQFRTXCGXQGY-UHFFFAOYSA-N
MW469.31 g/mol
LogP3.98
Rot. Bonds3

About 4-bromo-3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole

4-bromo-3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole (PubChem CID 2820450) has the molecular formula C14H12BrF3N4O2S2 and a molecular weight of 469.31 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole
PubChem CID2820450
Molecular FormulaC14H12BrF3N4O2S2
Molecular Weight469.31 g/mol
Exact Mass467.95
IUPAC Name4-bromo-3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)c(C)c1Br
InChIInChI=1S/C14H12BrF3N4O2S2/c1-7-13(15)8(2)22(19-7)26(23,24)12-5-4-10(25-12)9-6-11(14(16,17)18)21(3)20-9/h4-6H,1-3H3
InChIKeySJJQFRTXCGXQGY-UHFFFAOYSA-N
XLogP3.98
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.31
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole?
The IUPAC name of 4-bromo-3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole (CID 2820450) is 4-bromo-3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole.
What is the SMILES notation for 4-bromo-3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole?
The canonical SMILES for 4-bromo-3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole is Cc1nn(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)c(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole?
The InChIKey is SJJQFRTXCGXQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N4O2S2/c1-7-13(15)8(2)22(19-7)26(23,24)12-5-4-10(25-12)9-6-11(14(16,17)18)21(3)20-9/h4-6H,1-3H3.
What are the key properties of 4-bromo-3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole?
4-bromo-3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole has a molecular weight of 469.31 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole is sourced from PubChem (CID 2820450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).