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

C22H14Cl3FN2O — CID 3131207

IUPAC9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc(C2=NN3C(C2)c2cc(Cl)ccc2OC3c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H14Cl3FN2O/c23-13-4-8-21-17(9-13)20-11-19(12-1-5-15(26)6-2-12)27-28(20)22(29-21)16-7-3-14(24)10-18(16)25/h1-10,20,22H,11H2
InChIKeyQGORPPLRKSEACI-UHFFFAOYSA-N
MW447.72 g/mol
LogP7.03
Rot. Bonds2

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

9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3131207) has the molecular formula C22H14Cl3FN2O and a molecular weight of 447.72 g/mol. Its IUPAC name is 9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3131207
Molecular FormulaC22H14Cl3FN2O
Molecular Weight447.72 g/mol
Exact Mass446.02
IUPAC Name9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc(C2=NN3C(C2)c2cc(Cl)ccc2OC3c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H14Cl3FN2O/c23-13-4-8-21-17(9-13)20-11-19(12-1-5-15(26)6-2-12)27-28(20)22(29-21)16-7-3-14(24)10-18(16)25/h1-10,20,22H,11H2
InChIKeyQGORPPLRKSEACI-UHFFFAOYSA-N
XLogP7.03
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.72
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98769072
(5R,10bR)-9-chloro-5-(2,4-dichlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11946683
(5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42497939
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
(5S,10bS)-9-chloro-5-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837754
(5R,10bS)-5-(2,4-dichlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51982661
(5S,10bR)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7114837
(5S,10bS)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124824741
9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 75539226
(5R,10bR)-9-chloro-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453472

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3131207) is 9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Fc1ccc(C2=NN3C(C2)c2cc(Cl)ccc2OC3c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is QGORPPLRKSEACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3FN2O/c23-13-4-8-21-17(9-13)20-11-19(12-1-5-15(26)6-2-12)27-28(20)22(29-21)16-7-3-14(24)10-18(16)25/h1-10,20,22H,11H2.
What are the key properties of 9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 447.72 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3131207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).