tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate

C11H12ClN3O4S — CID 177099779

IUPACtert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(S(=O)(=O)Cl)ncc21
InChIInChI=1S/C11H12ClN3O4S/c1-11(2,3)19-10(16)15-8-6-13-9(20(12,17)18)4-7(8)5-14-15/h4-6H,1-3H3
InChIKeyLJTGDERJMNBLEV-UHFFFAOYSA-N
MW317.75 g/mol
LogP2.14
Rot. Bonds1

About tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate

tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate (PubChem CID 177099779) has the molecular formula C11H12ClN3O4S and a molecular weight of 317.75 g/mol. Its IUPAC name is tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate
PubChem CID177099779
Molecular FormulaC11H12ClN3O4S
Molecular Weight317.75 g/mol
Exact Mass317.02
IUPAC Nametert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(S(=O)(=O)Cl)ncc21
InChIInChI=1S/C11H12ClN3O4S/c1-11(2,3)19-10(16)15-8-6-13-9(20(12,17)18)4-7(8)5-14-15/h4-6H,1-3H3
InChIKeyLJTGDERJMNBLEV-UHFFFAOYSA-N
XLogP2.14
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate (CID 177099779) is tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(S(=O)(=O)Cl)ncc21.
What is the InChIKey of tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate?
The InChIKey is LJTGDERJMNBLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4S/c1-11(2,3)19-10(16)15-8-6-13-9(20(12,17)18)4-7(8)5-14-15/h4-6H,1-3H3.
What are the key properties of tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate?
tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate has a molecular weight of 317.75 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate is sourced from PubChem (CID 177099779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).