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

C23H15BrCl2N2O2 — CID 3121744

IUPAC(4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
SMILESO=C(c1ccc(Br)cc1)C1Oc2ccc(Cl)cc2C2CC(c3ccc(Cl)cc3)=NN12
InChIInChI=1S/C23H15BrCl2N2O2/c24-15-5-1-14(2-6-15)22(29)23-28-20(18-11-17(26)9-10-21(18)30-23)12-19(27-28)13-3-7-16(25)8-4-13/h1-11,20,23H,12H2
InChIKeyKYLOELNIBPDZSQ-UHFFFAOYSA-N
MW502.20 g/mol
LogP6.51
Rot. Bonds3

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

(4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone (PubChem CID 3121744) has the molecular formula C23H15BrCl2N2O2 and a molecular weight of 502.20 g/mol. Its IUPAC name is (4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
PubChem CID3121744
Molecular FormulaC23H15BrCl2N2O2
Molecular Weight502.20 g/mol
Exact Mass499.97
IUPAC Name(4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
SMILESO=C(c1ccc(Br)cc1)C1Oc2ccc(Cl)cc2C2CC(c3ccc(Cl)cc3)=NN12
InChIInChI=1S/C23H15BrCl2N2O2/c24-15-5-1-14(2-6-15)22(29)23-28-20(18-11-17(26)9-10-21(18)30-23)12-19(27-28)13-3-7-16(25)8-4-13/h1-11,20,23H,12H2
InChIKeyKYLOELNIBPDZSQ-UHFFFAOYSA-N
XLogP6.51
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.20
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 3121763
[2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 23917606
[9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 3121765
[(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone
CID 92836360
[(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 92640753
[(5S,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 7387236
[(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 11923305
[(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 11900952
[(5R,10bS)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone
CID 11946629
[(5S,10bS)-9-chloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 92836843
(4-chlorophenyl)-[2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121720
[9-bromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 23833405

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone?
The IUPAC name of (4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone (CID 3121744) is (4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone is O=C(c1ccc(Br)cc1)C1Oc2ccc(Cl)cc2C2CC(c3ccc(Cl)cc3)=NN12.
What is the InChIKey of (4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone?
The InChIKey is KYLOELNIBPDZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrCl2N2O2/c24-15-5-1-14(2-6-15)22(29)23-28-20(18-11-17(26)9-10-21(18)30-23)12-19(27-28)13-3-7-16(25)8-4-13/h1-11,20,23H,12H2.
What are the key properties of (4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone?
(4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone has a molecular weight of 502.20 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone is sourced from PubChem (CID 3121744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).