1-(5-bromopyrimidin-2-yl)-3-methylsulfonylindazole

C12H9BrN4O2S — CID 150893997

IUPAC1-(5-bromopyrimidin-2-yl)-3-methylsulfonylindazole
SMILESCS(=O)(=O)c1nn(-c2ncc(Br)cn2)c2ccccc12
InChIInChI=1S/C12H9BrN4O2S/c1-20(18,19)11-9-4-2-3-5-10(9)17(16-11)12-14-6-8(13)7-15-12/h2-7H,1H3
InChIKeyKYPIFTOAFLFILR-UHFFFAOYSA-N
MW353.20 g/mol
LogP1.98
Rot. Bonds2

About 1-(5-bromopyrimidin-2-yl)-3-methylsulfonylindazole

1-(5-bromopyrimidin-2-yl)-3-methylsulfonylindazole (PubChem CID 150893997) has the molecular formula C12H9BrN4O2S and a molecular weight of 353.20 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-3-methylsulfonylindazole.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-3-methylsulfonylindazole
PubChem CID150893997
Molecular FormulaC12H9BrN4O2S
Molecular Weight353.20 g/mol
Exact Mass351.96
IUPAC Name1-(5-bromopyrimidin-2-yl)-3-methylsulfonylindazole
SMILESCS(=O)(=O)c1nn(-c2ncc(Br)cn2)c2ccccc12
InChIInChI=1S/C12H9BrN4O2S/c1-20(18,19)11-9-4-2-3-5-10(9)17(16-11)12-14-6-8(13)7-15-12/h2-7H,1H3
InChIKeyKYPIFTOAFLFILR-UHFFFAOYSA-N
XLogP1.98
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-3-methylsulfonylindazole?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-3-methylsulfonylindazole (CID 150893997) is 1-(5-bromopyrimidin-2-yl)-3-methylsulfonylindazole.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-3-methylsulfonylindazole?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-3-methylsulfonylindazole is CS(=O)(=O)c1nn(-c2ncc(Br)cn2)c2ccccc12.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-3-methylsulfonylindazole?
The InChIKey is KYPIFTOAFLFILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O2S/c1-20(18,19)11-9-4-2-3-5-10(9)17(16-11)12-14-6-8(13)7-15-12/h2-7H,1H3.
What are the key properties of 1-(5-bromopyrimidin-2-yl)-3-methylsulfonylindazole?
1-(5-bromopyrimidin-2-yl)-3-methylsulfonylindazole has a molecular weight of 353.20 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-3-methylsulfonylindazole is sourced from PubChem (CID 150893997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).