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

C17H14BrClN2O — CID 42496974

IUPAC(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESC[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12
InChIInChI=1S/C17H14BrClN2O/c1-10-21-16(14-8-12(18)4-7-17(14)22-10)9-15(20-21)11-2-5-13(19)6-3-11/h2-8,10,16H,9H2,1H3/t10-,16+/m0/s1
InChIKeyILYIPBDYXZTXCT-MGPLVRAMSA-N
MW377.67 g/mol
LogP4.99
Rot. Bonds1

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

(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42496974) has the molecular formula C17H14BrClN2O and a molecular weight of 377.67 g/mol. Its IUPAC name is (5S,10bR)-9-bromo-2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID42496974
Molecular FormulaC17H14BrClN2O
Molecular Weight377.67 g/mol
Exact Mass376.00
IUPAC Name(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESC[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12
InChIInChI=1S/C17H14BrClN2O/c1-10-21-16(14-8-12(18)4-7-17(14)22-10)9-15(20-21)11-2-5-13(19)6-3-11/h2-8,10,16H,9H2,1H3/t10-,16+/m0/s1
InChIKeyILYIPBDYXZTXCT-MGPLVRAMSA-N
XLogP4.99
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-chloro-5-methyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5142891
(5R,10bR)-9-bromo-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560
2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121715
(5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41011015
[9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 3121763
5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121750
[9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 3121765
(5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41011113
9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121776
9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121839
(5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11888885
[(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

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-9-bromo-2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-9-bromo-2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42496974) is (5S,10bR)-9-bromo-2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-9-bromo-2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-9-bromo-2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is C[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12.
What is the InChIKey of (5S,10bR)-9-bromo-2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ILYIPBDYXZTXCT-MGPLVRAMSA-N. The full InChI is InChI=1S/C17H14BrClN2O/c1-10-21-16(14-8-12(18)4-7-17(14)22-10)9-15(20-21)11-2-5-13(19)6-3-11/h2-8,10,16H,9H2,1H3/t10-,16+/m0/s1.
What are the key properties of (5S,10bR)-9-bromo-2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 377.67 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-9-bromo-2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42496974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).