tert-butyl 4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazole-1-carboxylate

C22H19F2N3O4S — CID 118059922

IUPACtert-butyl 4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)c(F)cc23)cn1
InChIInChI=1S/C22H19F2N3O4S/c1-22(2,3)31-21(28)26-12-14(11-25-26)17-13-27(20-10-19(24)18(23)9-16(17)20)32(29,30)15-7-5-4-6-8-15/h4-13H,1-3H3
InChIKeyMCIKMPNCMGIANU-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.80
Rot. Bonds3

About tert-butyl 4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazole-1-carboxylate

tert-butyl 4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazole-1-carboxylate (PubChem CID 118059922) has the molecular formula C22H19F2N3O4S and a molecular weight of 459.47 g/mol. Its IUPAC name is tert-butyl 4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazole-1-carboxylate
PubChem CID118059922
Molecular FormulaC22H19F2N3O4S
Molecular Weight459.47 g/mol
Exact Mass459.11
IUPAC Nametert-butyl 4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)c(F)cc23)cn1
InChIInChI=1S/C22H19F2N3O4S/c1-22(2,3)31-21(28)26-12-14(11-25-26)17-13-27(20-10-19(24)18(23)9-16(17)20)32(29,30)15-7-5-4-6-8-15/h4-13H,1-3H3
InChIKeyMCIKMPNCMGIANU-UHFFFAOYSA-N
XLogP4.80
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazole-1-carboxylate (CID 118059922) is tert-butyl 4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)c(F)cc23)cn1.
What is the InChIKey of tert-butyl 4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazole-1-carboxylate?
The InChIKey is MCIKMPNCMGIANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4S/c1-22(2,3)31-21(28)26-12-14(11-25-26)17-13-27(20-10-19(24)18(23)9-16(17)20)32(29,30)15-7-5-4-6-8-15/h4-13H,1-3H3.
What are the key properties of tert-butyl 4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazole-1-carboxylate?
tert-butyl 4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazole-1-carboxylate has a molecular weight of 459.47 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 118059922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).