9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol

C19H17BrN2O2S — CID 3421785

IUPAC9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
SMILESOC1=CC2(CCC1)Oc1ccc(Br)cc1C1CC(c3cccs3)=NN12
InChIInChI=1S/C19H17BrN2O2S/c20-12-5-6-17-14(9-12)16-10-15(18-4-2-8-25-18)21-22(16)19(24-17)7-1-3-13(23)11-19/h2,4-6,8-9,11,16,23H,1,3,7,10H2
InChIKeyJQRLXQZOWNBHDG-UHFFFAOYSA-N
MW417.33 g/mol
LogP5.38
Rot. Bonds1

About 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol

9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol (PubChem CID 3421785) has the molecular formula C19H17BrN2O2S and a molecular weight of 417.33 g/mol. Its IUPAC name is 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol.

Molecular Properties

Compound Name9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
PubChem CID3421785
Molecular FormulaC19H17BrN2O2S
Molecular Weight417.33 g/mol
Exact Mass416.02
IUPAC Name9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
SMILESOC1=CC2(CCC1)Oc1ccc(Br)cc1C1CC(c3cccs3)=NN12
InChIInChI=1S/C19H17BrN2O2S/c20-12-5-6-17-14(9-12)16-10-15(18-4-2-8-25-18)21-22(16)19(24-17)7-1-3-13(23)11-19/h2,4-6,8-9,11,16,23H,1,3,7,10H2
InChIKeyJQRLXQZOWNBHDG-UHFFFAOYSA-N
XLogP5.38
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
CID 3792371
9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3121992
(5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
CID 98127834
(5S,10bS)-9-bromo-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182181
(5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
CID 98131387
(5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one
CID 7922039
5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 3121942
(10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1271450
(5S,10bS)-9-bromo-2-(4-fluorophenyl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
CID 98132456
9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3122009
2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol
CID 92836264
9-bromo-5-pyridin-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 18585178

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol?
The IUPAC name of 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol (CID 3421785) is 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol.
What is the SMILES notation for 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol?
The canonical SMILES for 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol is OC1=CC2(CCC1)Oc1ccc(Br)cc1C1CC(c3cccs3)=NN12.
What is the InChIKey of 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol?
The InChIKey is JQRLXQZOWNBHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2S/c20-12-5-6-17-14(9-12)16-10-15(18-4-2-8-25-18)21-22(16)19(24-17)7-1-3-13(23)11-19/h2,4-6,8-9,11,16,23H,1,3,7,10H2.
What are the key properties of 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol?
9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol has a molecular weight of 417.33 g/mol, XLogP of 5.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol is sourced from PubChem (CID 3421785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).