tert-butyl 4-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-3-yl]pyrazole-1-carboxylate

C23H20F3N3O4S — CID 118060358

IUPACtert-butyl 4-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-3-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(C(F)(F)F)ccc23)cn1
InChIInChI=1S/C23H20F3N3O4S/c1-22(2,3)33-21(30)28-13-15(12-27-28)19-14-29(34(31,32)17-7-5-4-6-8-17)20-11-16(23(24,25)26)9-10-18(19)20/h4-14H,1-3H3
InChIKeyNCGWJIVYBYGKQP-UHFFFAOYSA-N
MW491.49 g/mol
LogP5.54
Rot. Bonds3

About tert-butyl 4-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-3-yl]pyrazole-1-carboxylate

tert-butyl 4-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-3-yl]pyrazole-1-carboxylate (PubChem CID 118060358) has the molecular formula C23H20F3N3O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is tert-butyl 4-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-3-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-3-yl]pyrazole-1-carboxylate
PubChem CID118060358
Molecular FormulaC23H20F3N3O4S
Molecular Weight491.49 g/mol
Exact Mass491.11
IUPAC Nametert-butyl 4-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-3-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(C(F)(F)F)ccc23)cn1
InChIInChI=1S/C23H20F3N3O4S/c1-22(2,3)33-21(30)28-13-15(12-27-28)19-14-29(34(31,32)17-7-5-4-6-8-17)20-11-16(23(24,25)26)9-10-18(19)20/h4-14H,1-3H3
InChIKeyNCGWJIVYBYGKQP-UHFFFAOYSA-N
XLogP5.54
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 55.54
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)-6-(trifluoromethyl)indol-3-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-3-yl]pyrazole-1-carboxylate (CID 118060358) is tert-butyl 4-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-3-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-3-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-3-yl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(C(F)(F)F)ccc23)cn1.
What is the InChIKey of tert-butyl 4-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-3-yl]pyrazole-1-carboxylate?
The InChIKey is NCGWJIVYBYGKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4S/c1-22(2,3)33-21(30)28-13-15(12-27-28)19-14-29(34(31,32)17-7-5-4-6-8-17)20-11-16(23(24,25)26)9-10-18(19)20/h4-14H,1-3H3.
What are the key properties of tert-butyl 4-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-3-yl]pyrazole-1-carboxylate?
tert-butyl 4-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-3-yl]pyrazole-1-carboxylate has a molecular weight of 491.49 g/mol, XLogP of 5.54, 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)-6-(trifluoromethyl)indol-3-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 118060358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).