3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile

C12H9Br2N3O2S — CID 114692792

IUPAC3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCn2nc(Br)cc2Br)c1
InChIInChI=1S/C12H9Br2N3O2S/c13-11-7-12(14)17(16-11)4-5-20(18,19)10-3-1-2-9(6-10)8-15/h1-3,6-7H,4-5H2
InChIKeyWXYARDWCRVOBPV-UHFFFAOYSA-N
MW419.10 g/mol
LogP2.75
Rot. Bonds4

About 3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile

3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile (PubChem CID 114692792) has the molecular formula C12H9Br2N3O2S and a molecular weight of 419.10 g/mol. Its IUPAC name is 3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile
PubChem CID114692792
Molecular FormulaC12H9Br2N3O2S
Molecular Weight419.10 g/mol
Exact Mass416.88
IUPAC Name3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCn2nc(Br)cc2Br)c1
InChIInChI=1S/C12H9Br2N3O2S/c13-11-7-12(14)17(16-11)4-5-20(18,19)10-3-1-2-9(6-10)8-15/h1-3,6-7H,4-5H2
InChIKeyWXYARDWCRVOBPV-UHFFFAOYSA-N
XLogP2.75
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.10
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile
CID 114761062
3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563474
3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile
CID 114553464
3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile
CID 107396844
3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile
CID 82004974
3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile
CID 84590118
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103846901
3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile
CID 115563476
3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile
CID 114561547
3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563392
3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile
CID 115563482
3-[2-(3-chlorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563484

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile (CID 114692792) is 3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CCn2nc(Br)cc2Br)c1.
What is the InChIKey of 3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile?
The InChIKey is WXYARDWCRVOBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N3O2S/c13-11-7-12(14)17(16-11)4-5-20(18,19)10-3-1-2-9(6-10)8-15/h1-3,6-7H,4-5H2.
What are the key properties of 3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile?
3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile has a molecular weight of 419.10 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 114692792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).