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

C20H13BrCl2N2O2 — CID 3797827

IUPAC9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccco4)=NN32)c(Cl)c1
InChIInChI=1S/C20H13BrCl2N2O2/c21-11-3-6-18-14(8-11)17-10-16(19-2-1-7-26-19)24-25(17)20(27-18)13-5-4-12(22)9-15(13)23/h1-9,17,20H,10H2
InChIKeyNEGHQZVMDRIYIP-UHFFFAOYSA-N
MW464.15 g/mol
LogP6.59
Rot. Bonds2

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

9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3797827) has the molecular formula C20H13BrCl2N2O2 and a molecular weight of 464.15 g/mol. Its IUPAC name is 9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3797827
Molecular FormulaC20H13BrCl2N2O2
Molecular Weight464.15 g/mol
Exact Mass461.95
IUPAC Name9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccco4)=NN32)c(Cl)c1
InChIInChI=1S/C20H13BrCl2N2O2/c21-11-3-6-18-14(8-11)17-10-16(19-2-1-7-26-19)24-25(17)20(27-18)13-5-4-12(22)9-15(13)23/h1-9,17,20H,10H2
InChIKeyNEGHQZVMDRIYIP-UHFFFAOYSA-N
XLogP6.59
TPSA37.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.15
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10bS)-9-bromo-5-(2-chlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40905057
(5R,10bS)-9-bromo-5-(3-chlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40838814
(5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 1417171
2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
CID 92836298
9-bromo-2-(furan-2-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3326556
(5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836450
9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4246778
9-chloro-2-(furan-2-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3267518
(5R,10bS)-5-(2-chlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6555157
(5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42497939
(5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7471933
2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 135760473

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3797827) is 9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccco4)=NN32)c(Cl)c1.
What is the InChIKey of 9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is NEGHQZVMDRIYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrCl2N2O2/c21-11-3-6-18-14(8-11)17-10-16(19-2-1-7-26-19)24-25(17)20(27-18)13-5-4-12(22)9-15(13)23/h1-9,17,20H,10H2.
What are the key properties of 9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 464.15 g/mol, XLogP of 6.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3797827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).