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

C22H16BrClN2O — CID 98130440

IUPAC(5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(Br)cc1)O2
InChIInChI=1S/C22H16BrClN2O/c23-16-8-6-15(7-9-16)22-26-20(18-12-17(24)10-11-21(18)27-22)13-19(25-26)14-4-2-1-3-5-14/h1-12,20,22H,13H2/t20-,22-/m0/s1
InChIKeyONDZOWGGSNBILP-UNMCSNQZSA-N
MW439.74 g/mol
LogP6.34
Rot. Bonds2

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

(5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98130440) has the molecular formula C22H16BrClN2O and a molecular weight of 439.74 g/mol. Its IUPAC name is (5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID98130440
Molecular FormulaC22H16BrClN2O
Molecular Weight439.74 g/mol
Exact Mass438.01
IUPAC Name(5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(Br)cc1)O2
InChIInChI=1S/C22H16BrClN2O/c23-16-8-6-15(7-9-16)22-26-20(18-12-17(24)10-11-21(18)27-22)13-19(25-26)14-4-2-1-3-5-14/h1-12,20,22H,13H2/t20-,22-/m0/s1
InChIKeyONDZOWGGSNBILP-UNMCSNQZSA-N
XLogP6.34
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.74
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121750
(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
5-(4-bromophenyl)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121892
9-chloro-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121683
(5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643463
(5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98132001
(5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455159
2-(4-bromophenyl)-5-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3492858
5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3318137
(5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387120
(5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42497939

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98130440) is (5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(Br)cc1)O2.
What is the InChIKey of (5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ONDZOWGGSNBILP-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H16BrClN2O/c23-16-8-6-15(7-9-16)22-26-20(18-12-17(24)10-11-21(18)27-22)13-19(25-26)14-4-2-1-3-5-14/h1-12,20,22H,13H2/t20-,22-/m0/s1.
What are the key properties of (5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 439.74 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98130440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).