2-[5-(4-bromophenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine

C16H12BrF2N3O2S — CID 10224435

IUPAC2-[5-(4-bromophenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C16H12BrF2N3O2S/c1-25(23,24)12-6-7-15(20-9-12)22-14(8-13(21-22)16(18)19)10-2-4-11(17)5-3-10/h2-9,16H,1H3
InChIKeyAJIRASBZKXSTKY-UHFFFAOYSA-N
MW428.26 g/mol
LogP4.04
Rot. Bonds4

About 2-[5-(4-bromophenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine

2-[5-(4-bromophenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 10224435) has the molecular formula C16H12BrF2N3O2S and a molecular weight of 428.26 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
PubChem CID10224435
Molecular FormulaC16H12BrF2N3O2S
Molecular Weight428.26 g/mol
Exact Mass426.98
IUPAC Name2-[5-(4-bromophenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C16H12BrF2N3O2S/c1-25(23,24)12-6-7-15(20-9-12)22-14(8-13(21-22)16(18)19)10-2-4-11(17)5-3-10/h2-9,16H,1H3
InChIKeyAJIRASBZKXSTKY-UHFFFAOYSA-N
XLogP4.04
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.26
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-Bromo-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 9911408
5-Methanesulfonyl-2-(5-phenyl-3-trifluoromethyl-pyrazol-1-yl)-pyridine
CID 9947370
2-(3-Difluoromethyl-5-phenyl-pyrazol-1-yl)-5-methanesulfonyl-pyridine
CID 9968215
2-[5-(4-Fluoro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10110609
2-(4-Chloro-5-phenyl-3-trifluoromethyl-pyrazol-1-yl)-5-methanesulfonyl-pyridine
CID 10135715
{4-[2-(5-Methanesulfonyl-pyridin-2-yl)-5-trifluoromethyl-2H-pyrazol-3-yl]-phenyl}-dimethyl-amine
CID 10136249
2-[5-(4-Chloro-phenyl)-3-difluoromethyl-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10156830
2-[5-(4-Chloro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10157906
2-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-5-methanesulfonyl-pyridine
CID 10270065
2-(5-Cyclohexyl-3-trifluoromethyl-pyrazol-1-yl)-5-methanesulfonyl-pyridine
CID 11349305
5-(2-fluorobenzylthio)-1-(5-(methylsulfonyl)pyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 12149006
2-[3-Difluoromethyl-5-(4-fluoro-phenyl)-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 18624104

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[5-(4-bromophenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine (CID 10224435) is 2-[5-(4-bromophenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-(4-bromophenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[5-(4-bromophenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine is CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(Br)cc2)nc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is AJIRASBZKXSTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2N3O2S/c1-25(23,24)12-6-7-15(20-9-12)22-14(8-13(21-22)16(18)19)10-2-4-11(17)5-3-10/h2-9,16H,1H3.
What are the key properties of 2-[5-(4-bromophenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
2-[5-(4-bromophenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 428.26 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-3-(difluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 10224435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).