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

C22H15Cl3N2O — CID 42497939

IUPAC(5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)c(Cl)c1
InChIInChI=1S/C22H15Cl3N2O/c23-14-7-9-21-17(10-14)20-12-19(13-4-2-1-3-5-13)26-27(20)22(28-21)16-8-6-15(24)11-18(16)25/h1-11,20,22H,12H2/t20-,22-/m0/s1
InChIKeyMABCNGAYVJTSEX-UNMCSNQZSA-N
MW429.73 g/mol
LogP6.89
Rot. Bonds2

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

(5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42497939) has the molecular formula C22H15Cl3N2O and a molecular weight of 429.73 g/mol. Its IUPAC name is (5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID42497939
Molecular FormulaC22H15Cl3N2O
Molecular Weight429.73 g/mol
Exact Mass428.02
IUPAC Name(5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)c(Cl)c1
InChIInChI=1S/C22H15Cl3N2O/c23-14-7-9-21-17(10-14)20-12-19(13-4-2-1-3-5-13)26-27(20)22(28-21)16-8-6-15(24)11-18(16)25/h1-11,20,22H,12H2/t20-,22-/m0/s1
InChIKeyMABCNGAYVJTSEX-UNMCSNQZSA-N
XLogP6.89
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.73
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,10bR)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7114837
(5R,10bS)-5-(2,4-dichlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51982661
(5R,10bR)-9-chloro-5-(2,4-dichlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11946683
9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3131207
2-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121731
(5S,10bR)-9-chloro-5-(2-chlorophenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98342942
(5R,10bR)-2-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453321
7,9-dichloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5045382
9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 44726183
(5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130440
(5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124824825
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(2,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40999852

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42497939) is (5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)c(Cl)c1.
What is the InChIKey of (5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is MABCNGAYVJTSEX-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H15Cl3N2O/c23-14-7-9-21-17(10-14)20-12-19(13-4-2-1-3-5-13)26-27(20)22(28-21)16-8-6-15(24)11-18(16)25/h1-11,20,22H,12H2/t20-,22-/m0/s1.
What are the key properties of (5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 429.73 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42497939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).