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

C24H20BrClN2O2 — CID 3121776

IUPAC9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(Cl)cc4)=NN32)cc1
InChIInChI=1S/C24H20BrClN2O2/c1-2-29-19-10-5-16(6-11-19)24-28-22(20-13-17(25)7-12-23(20)30-24)14-21(27-28)15-3-8-18(26)9-4-15/h3-13,22,24H,2,14H2,1H3
InChIKeyZXJZOEODZSDMIP-UHFFFAOYSA-N
MW483.79 g/mol
LogP6.74
Rot. Bonds4

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

9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3121776) has the molecular formula C24H20BrClN2O2 and a molecular weight of 483.79 g/mol. Its IUPAC name is 9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3121776
Molecular FormulaC24H20BrClN2O2
Molecular Weight483.79 g/mol
Exact Mass482.04
IUPAC Name9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(Cl)cc4)=NN32)cc1
InChIInChI=1S/C24H20BrClN2O2/c1-2-29-19-10-5-16(6-11-19)24-28-22(20-13-17(25)7-12-23(20)30-24)14-21(27-28)15-3-8-18(26)9-4-15/h3-13,22,24H,2,14H2,1H3
InChIKeyZXJZOEODZSDMIP-UHFFFAOYSA-N
XLogP6.74
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.79
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3758040
(5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40831389
9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3495909
(5R,10bS)-9-bromo-5-(4-chlorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40922510
(5R,10bR)-9-bromo-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560
9-chloro-2-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616872
(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98147122
9-chloro-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3775432
(5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387120
(5R,10bR)-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454145
(5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98393191
[4-[(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate
CID 124769347

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3121776) is 9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(Cl)cc4)=NN32)cc1.
What is the InChIKey of 9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ZXJZOEODZSDMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClN2O2/c1-2-29-19-10-5-16(6-11-19)24-28-22(20-13-17(25)7-12-23(20)30-24)14-21(27-28)15-3-8-18(26)9-4-15/h3-13,22,24H,2,14H2,1H3.
What are the key properties of 9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 483.79 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3121776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).