5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C23H17BrClFN2O — CID 75539230

IUPAC5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC1(c2ccc(Br)cc2)Oc2ccc(Cl)cc2C2CC(c3ccc(F)cc3)=NN21
InChIInChI=1S/C23H17BrClFN2O/c1-23(15-4-6-16(24)7-5-15)28-21(19-12-17(25)8-11-22(19)29-23)13-20(27-28)14-2-9-18(26)10-3-14/h2-12,21H,13H2,1H3
InChIKeyWDSNLJYTUUHHJY-UHFFFAOYSA-N
MW471.76 g/mol
LogP6.66
Rot. Bonds2

About 5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 75539230) has the molecular formula C23H17BrClFN2O and a molecular weight of 471.76 g/mol. Its IUPAC name is 5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
PubChem CID75539230
Molecular FormulaC23H17BrClFN2O
Molecular Weight471.76 g/mol
Exact Mass470.02
IUPAC Name5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC1(c2ccc(Br)cc2)Oc2ccc(Cl)cc2C2CC(c3ccc(F)cc3)=NN21
InChIInChI=1S/C23H17BrClFN2O/c1-23(15-4-6-16(24)7-5-15)28-21(19-12-17(25)8-11-22(19)29-23)13-20(27-28)14-2-9-18(26)10-3-14/h2-12,21H,13H2,1H3
InChIKeyWDSNLJYTUUHHJY-UHFFFAOYSA-N
XLogP6.66
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.76
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 51413868
9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 3131188
(10bS)-2-(4-bromophenyl)-9-chloro-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40794046
(5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 124815307
(5S,10bR)-9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 92836822
9-bromo-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4537126
(5R,10bS)-9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 92643983
(5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 92643017
(5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 92844126
(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
(5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422526
(E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol
CID 98295557

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 75539230) is 5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is CC1(c2ccc(Br)cc2)Oc2ccc(Cl)cc2C2CC(c3ccc(F)cc3)=NN21.
What is the InChIKey of 5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is WDSNLJYTUUHHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClFN2O/c1-23(15-4-6-16(24)7-5-15)28-21(19-12-17(25)8-11-22(19)29-23)13-20(27-28)14-2-9-18(26)10-3-14/h2-12,21H,13H2,1H3.
What are the key properties of 5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 471.76 g/mol, XLogP of 6.66, 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-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 75539230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).