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

C22H15BrCl2N2O — CID 3318137

IUPAC5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1cc(Cl)c2c(c1)C1CC(c3ccccc3)=NN1C(c1ccc(Br)cc1)O2
InChIInChI=1S/C22H15BrCl2N2O/c23-15-8-6-14(7-9-15)22-27-20(12-19(26-27)13-4-2-1-3-5-13)17-10-16(24)11-18(25)21(17)28-22/h1-11,20,22H,12H2
InChIKeyUXDSATGWDPNBSY-UHFFFAOYSA-N
MW474.19 g/mol
LogP7.00
Rot. Bonds2

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

5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3318137) has the molecular formula C22H15BrCl2N2O and a molecular weight of 474.19 g/mol. Its IUPAC name is 5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3318137
Molecular FormulaC22H15BrCl2N2O
Molecular Weight474.19 g/mol
Exact Mass471.97
IUPAC Name5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1cc(Cl)c2c(c1)C1CC(c3ccccc3)=NN1C(c1ccc(Br)cc1)O2
InChIInChI=1S/C22H15BrCl2N2O/c23-15-8-6-14(7-9-15)22-27-20(12-19(26-27)13-4-2-1-3-5-13)17-10-16(24)11-18(25)21(17)28-22/h1-11,20,22H,12H2
InChIKeyUXDSATGWDPNBSY-UHFFFAOYSA-N
XLogP7.00
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.19
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98528355
(5R,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643396
(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7407306
(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
(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 93233090
4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline
CID 4558196
(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
(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)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130440
7,9-dichloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5045382
(5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40805781
(5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92957431

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3318137) is 5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1cc(Cl)c2c(c1)C1CC(c3ccccc3)=NN1C(c1ccc(Br)cc1)O2.
What is the InChIKey of 5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is UXDSATGWDPNBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2N2O/c23-15-8-6-14(7-9-15)22-27-20(12-19(26-27)13-4-2-1-3-5-13)17-10-16(24)11-18(25)21(17)28-22/h1-11,20,22H,12H2.
What are the key properties of 5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 474.19 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3318137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).