1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

C21H14BrF3N2O2S2 — CID 68656338

IUPAC1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Br)s2)c1
InChIInChI=1S/C21H14BrF3N2O2S2/c1-31(28,29)14-6-4-5-13(11-14)18-9-10-19(30-18)17-12-20(21(23,24)25)26-27(17)16-8-3-2-7-15(16)22/h2-12H,1H3
InChIKeyDQPAFLRYXSGYDE-UHFFFAOYSA-N
MW527.39 g/mol
LogP6.45
Rot. Bonds4

About 1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (PubChem CID 68656338) has the molecular formula C21H14BrF3N2O2S2 and a molecular weight of 527.39 g/mol. Its IUPAC name is 1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
PubChem CID68656338
Molecular FormulaC21H14BrF3N2O2S2
Molecular Weight527.39 g/mol
Exact Mass525.96
IUPAC Name1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Br)s2)c1
InChIInChI=1S/C21H14BrF3N2O2S2/c1-31(28,29)14-6-4-5-13(11-14)18-9-10-19(30-18)17-12-20(21(23,24)25)26-27(17)16-8-3-2-7-15(16)22/h2-12H,1H3
InChIKeyDQPAFLRYXSGYDE-UHFFFAOYSA-N
XLogP6.45
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.39
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (CID 68656338) is 1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Br)s2)c1.
What is the InChIKey of 1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The InChIKey is DQPAFLRYXSGYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N2O2S2/c1-31(28,29)14-6-4-5-13(11-14)18-9-10-19(30-18)17-12-20(21(23,24)25)26-27(17)16-8-3-2-7-15(16)22/h2-12H,1H3.
What are the key properties of 1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole has a molecular weight of 527.39 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 68656338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).