(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H14Br3ClN2O — CID 124631851

IUPAC(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccccc1[C@H]1Oc2c(Br)cc(Br)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN12
InChIInChI=1S/C22H14Br3ClN2O/c23-13-7-5-12(6-8-13)19-11-20-16-9-14(24)10-17(25)21(16)29-22(28(20)27-19)15-3-1-2-4-18(15)26/h1-10,20,22H,11H2/t20-,22+/m0/s1
InChIKeyJJXUVYNEMLMVHC-RBBKRZOGSA-N
MW597.53 g/mol
LogP7.87
Rot. Bonds2

About (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124631851) has the molecular formula C22H14Br3ClN2O and a molecular weight of 597.53 g/mol. Its IUPAC name is (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID124631851
Molecular FormulaC22H14Br3ClN2O
Molecular Weight597.53 g/mol
Exact Mass593.83
IUPAC Name(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccccc1[C@H]1Oc2c(Br)cc(Br)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN12
InChIInChI=1S/C22H14Br3ClN2O/c23-13-7-5-12(6-8-13)19-11-20-16-9-14(24)10-17(25)21(16)29-22(28(20)27-19)15-3-1-2-4-18(15)26/h1-10,20,22H,11H2/t20-,22+/m0/s1
InChIKeyJJXUVYNEMLMVHC-RBBKRZOGSA-N
XLogP7.87
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.53
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 93233090
(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124631871
(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124631873
(5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454161
7,9-dibromo-2-(4-bromophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51057134
(5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99985113
(5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124825484
(5R,10bR)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837180
7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3850861
(5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837178
(5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837149
(5S,10bS)-7,9-dibromo-5-(3-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98129100

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124631851) is (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccccc1[C@H]1Oc2c(Br)cc(Br)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN12.
What is the InChIKey of (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is JJXUVYNEMLMVHC-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H14Br3ClN2O/c23-13-7-5-12(6-8-13)19-11-20-16-9-14(24)10-17(25)21(16)29-22(28(20)27-19)15-3-1-2-4-18(15)26/h1-10,20,22H,11H2/t20-,22+/m0/s1.
What are the key properties of (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 597.53 g/mol, XLogP of 7.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124631851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).