(5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C20H13BrCl2N2OS — CID 11946651

IUPAC(5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1cc(Cl)c2c(c1)[C@H]1CC(c3cccs3)=NN1[C@@H](c1ccc(Br)cc1)O2
InChIInChI=1S/C20H13BrCl2N2OS/c21-12-5-3-11(4-6-12)20-25-17(10-16(24-25)18-2-1-7-27-18)14-8-13(22)9-15(23)19(14)26-20/h1-9,17,20H,10H2/t17-,20-/m1/s1
InChIKeyFTEWZNXBIBXQGM-YLJYHZDGSA-N
MW480.21 g/mol
LogP7.06
Rot. Bonds2

About (5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 11946651) has the molecular formula C20H13BrCl2N2OS and a molecular weight of 480.21 g/mol. Its IUPAC name is (5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID11946651
Molecular FormulaC20H13BrCl2N2OS
Molecular Weight480.21 g/mol
Exact Mass477.93
IUPAC Name(5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1cc(Cl)c2c(c1)[C@H]1CC(c3cccs3)=NN1[C@@H](c1ccc(Br)cc1)O2
InChIInChI=1S/C20H13BrCl2N2OS/c21-12-5-3-11(4-6-12)20-25-17(10-16(24-25)18-2-1-7-27-18)14-8-13(22)9-15(23)19(14)26-20/h1-9,17,20H,10H2/t17-,20-/m1/s1
InChIKeyFTEWZNXBIBXQGM-YLJYHZDGSA-N
XLogP7.06
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.21
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643433
(5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98528355
5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3318137
(5R,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643396
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
(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 93233090
(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836756
(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7407306
9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3122009
(5R,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40831043
(5R,10bS)-7,9-dichloro-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40830986
7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3514345

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 11946651) is (5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1cc(Cl)c2c(c1)[C@H]1CC(c3cccs3)=NN1[C@@H](c1ccc(Br)cc1)O2.
What is the InChIKey of (5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is FTEWZNXBIBXQGM-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H13BrCl2N2OS/c21-12-5-3-11(4-6-12)20-25-17(10-16(24-25)18-2-1-7-27-18)14-8-13(22)9-15(23)19(14)26-20/h1-9,17,20H,10H2/t17-,20-/m1/s1.
What are the key properties of (5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 480.21 g/mol, XLogP of 7.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 11946651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).