(5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H20Cl2N2O — CID 41027291

IUPAC(5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C)c(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(Cl)c2)c1
InChIInChI=1S/C24H20Cl2N2O/c1-14-6-7-15(2)19(10-14)21-13-22-20-12-18(26)8-9-23(20)29-24(28(22)27-21)16-4-3-5-17(25)11-16/h3-12,22,24H,13H2,1-2H3/t22-,24-/m1/s1
InChIKeyQVCFFHYBDOKSJT-ISKFKSNPSA-N
MW423.34 g/mol
LogP6.85
Rot. Bonds2

About (5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 41027291) has the molecular formula C24H20Cl2N2O and a molecular weight of 423.34 g/mol. Its IUPAC name is (5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID41027291
Molecular FormulaC24H20Cl2N2O
Molecular Weight423.34 g/mol
Exact Mass422.10
IUPAC Name(5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C)c(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(Cl)c2)c1
InChIInChI=1S/C24H20Cl2N2O/c1-14-6-7-15(2)19(10-14)21-13-22-20-12-18(26)8-9-23(20)29-24(28(22)27-21)16-4-3-5-17(25)11-16/h3-12,22,24H,13H2,1-2H3/t22-,24-/m1/s1
InChIKeyQVCFFHYBDOKSJT-ISKFKSNPSA-N
XLogP6.85
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7574509
9-chloro-5-(2-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3818542
(5R,10bR)-9-chloro-5-(2-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41003339
(5R,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41003762
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-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41003230
9-chloro-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121824
(5S,10bR)-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7574506
(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-2-(3-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3531777
9-bromo-5-(3-chlorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3708195
9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 44726183

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 41027291) is (5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C)c(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(Cl)c2)c1.
What is the InChIKey of (5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is QVCFFHYBDOKSJT-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H20Cl2N2O/c1-14-6-7-15(2)19(10-14)21-13-22-20-12-18(26)8-9-23(20)29-24(28(22)27-21)16-4-3-5-17(25)11-16/h3-12,22,24H,13H2,1-2H3/t22-,24-/m1/s1.
What are the key properties of (5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 423.34 g/mol, XLogP of 6.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 41027291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).