(5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H14Br2Cl2N2O — CID 98528355

IUPAC(5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1[C@H](c1ccc(Br)cc1)O2
InChIInChI=1S/C22H14Br2Cl2N2O/c23-14-5-1-12(2-6-14)19-11-20-17-9-16(25)10-18(26)21(17)29-22(28(20)27-19)13-3-7-15(24)8-4-13/h1-10,20,22H,11H2/t20-,22-/m0/s1
InChIKeyQZBIQBUJNURKTG-UNMCSNQZSA-N
MW553.08 g/mol
LogP7.76
Rot. Bonds2

About (5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98528355) has the molecular formula C22H14Br2Cl2N2O and a molecular weight of 553.08 g/mol. Its IUPAC name is (5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID98528355
Molecular FormulaC22H14Br2Cl2N2O
Molecular Weight553.08 g/mol
Exact Mass549.88
IUPAC Name(5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1[C@H](c1ccc(Br)cc1)O2
InChIInChI=1S/C22H14Br2Cl2N2O/c23-14-5-1-12(2-6-14)19-11-20-17-9-16(25)10-18(26)21(17)29-22(28(20)27-19)13-3-7-15(24)8-4-13/h1-10,20,22H,11H2/t20-,22-/m0/s1
InChIKeyQZBIQBUJNURKTG-UNMCSNQZSA-N
XLogP7.76
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.08
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643396
5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3318137
(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836756
(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)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40831043
(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
(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7407306
(5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837149
(5R,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836181
5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121750
(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
(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42533913

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98528355) is (5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1[C@H](c1ccc(Br)cc1)O2.
What is the InChIKey of (5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is QZBIQBUJNURKTG-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H14Br2Cl2N2O/c23-14-5-1-12(2-6-14)19-11-20-17-9-16(25)10-18(26)21(17)29-22(28(20)27-19)13-3-7-15(24)8-4-13/h1-10,20,22H,11H2/t20-,22-/m0/s1.
What are the key properties of (5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 553.08 g/mol, XLogP of 7.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98528355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).