1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine

C11H6BrClN4O2S — CID 86053731

IUPAC1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)n1nc(Br)c2c(Cl)ncnc21
InChIInChI=1S/C11H6BrClN4O2S/c12-9-8-10(13)14-6-15-11(8)17(16-9)20(18,19)7-4-2-1-3-5-7/h1-6H
InChIKeyXMPUDMOLKFBVBT-UHFFFAOYSA-N
MW373.62 g/mol
LogP2.48
Rot. Bonds2

About 1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine

1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine (PubChem CID 86053731) has the molecular formula C11H6BrClN4O2S and a molecular weight of 373.62 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine
PubChem CID86053731
Molecular FormulaC11H6BrClN4O2S
Molecular Weight373.62 g/mol
Exact Mass371.91
IUPAC Name1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)n1nc(Br)c2c(Cl)ncnc21
InChIInChI=1S/C11H6BrClN4O2S/c12-9-8-10(13)14-6-15-11(8)17(16-9)20(18,19)7-4-2-1-3-5-7/h1-6H
InChIKeyXMPUDMOLKFBVBT-UHFFFAOYSA-N
XLogP2.48
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.62
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine
CID 135392866
[4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174512935
6-chloro-9-(4-phenylphenyl)sulfonylpurine
CID 71499314
7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
CID 141235326
1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine
CID 87600724
1-(benzenesulfonyl)-2,5-dibromopyrrole
CID 71523732
7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine
CID 155686533
7-(benzenesulfonyl)-5-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine
CID 135283806
1-(benzenesulfonyl)-2-bromo-6-chloropyrrolo[2,3-b]pyridine
CID 121228695
3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole
CID 139331234
4-chloro-7-phenylpyrrolo[2,3-d]pyrimidine
CID 101367074
1-(benzenesulfonyl)-6-bromoindazol-3-amine
CID 163248810

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine (CID 86053731) is 1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine is O=S(=O)(c1ccccc1)n1nc(Br)c2c(Cl)ncnc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine?
The InChIKey is XMPUDMOLKFBVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClN4O2S/c12-9-8-10(13)14-6-15-11(8)17(16-9)20(18,19)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine?
1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine has a molecular weight of 373.62 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 86053731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).