1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine

C12H9BrN4O2S — CID 87600724

IUPAC1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine
SMILESCc1nn(S(=O)(=O)c2ccccc2)c2ncc(Br)nc12
InChIInChI=1S/C12H9BrN4O2S/c1-8-11-12(14-7-10(13)15-11)17(16-8)20(18,19)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyWQDPDQDODPDSIH-UHFFFAOYSA-N
MW353.20 g/mol
LogP2.13
Rot. Bonds2

About 1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine

1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine (PubChem CID 87600724) has the molecular formula C12H9BrN4O2S and a molecular weight of 353.20 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine
PubChem CID87600724
Molecular FormulaC12H9BrN4O2S
Molecular Weight353.20 g/mol
Exact Mass351.96
IUPAC Name1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine
SMILESCc1nn(S(=O)(=O)c2ccccc2)c2ncc(Br)nc12
InChIInChI=1S/C12H9BrN4O2S/c1-8-11-12(14-7-10(13)15-11)17(16-8)20(18,19)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyWQDPDQDODPDSIH-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine?
The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine (CID 87600724) is 1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine?
The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine is Cc1nn(S(=O)(=O)c2ccccc2)c2ncc(Br)nc12.
What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine?
The InChIKey is WQDPDQDODPDSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O2S/c1-8-11-12(14-7-10(13)15-11)17(16-8)20(18,19)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine?
1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine has a molecular weight of 353.20 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 87600724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).