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

C22H15BrCl2N2O — CID 3121750

IUPAC5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc(C2=NN3C(C2)c2cc(Cl)ccc2OC3c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H15BrCl2N2O/c23-15-5-1-14(2-6-15)22-27-20(18-11-17(25)9-10-21(18)28-22)12-19(26-27)13-3-7-16(24)8-4-13/h1-11,20,22H,12H2
InChIKeyJCFYJVDTIWYNAV-UHFFFAOYSA-N
MW474.19 g/mol
LogP7.00
Rot. Bonds2

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

5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3121750) has the molecular formula C22H15BrCl2N2O and a molecular weight of 474.19 g/mol. Its IUPAC name is 5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3121750
Molecular FormulaC22H15BrCl2N2O
Molecular Weight474.19 g/mol
Exact Mass471.97
IUPAC Name5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc(C2=NN3C(C2)c2cc(Cl)ccc2OC3c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H15BrCl2N2O/c23-15-5-1-14(2-6-15)22-27-20(18-11-17(25)9-10-21(18)28-22)12-19(26-27)13-3-7-16(24)8-4-13/h1-11,20,22H,12H2
InChIKeyJCFYJVDTIWYNAV-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

(5R,10bR)-9-bromo-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560
(5R,10bR)-9-chloro-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453472
(5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130440
5-(4-bromophenyl)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121892
(5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41011015
(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11900934
(5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98132001
9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3804029
(5S,10bR)-9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130439
(5R,10bR)-2-(4-bromophenyl)-9-chloro-5-(4-chloro-3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98501530
2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3802481
(5S,10bS)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182198

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3121750) is 5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc(C2=NN3C(C2)c2cc(Cl)ccc2OC3c2ccc(Br)cc2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is JCFYJVDTIWYNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2N2O/c23-15-5-1-14(2-6-15)22-27-20(18-11-17(25)9-10-21(18)28-22)12-19(26-27)13-3-7-16(24)8-4-13/h1-11,20,22H,12H2.
What are the key properties of 5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-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)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3121750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).