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

C22H16ClFN2O — CID 44726183

IUPAC9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1cccc(C2Oc3ccc(Cl)cc3C3CC(c4ccccc4)=NN32)c1
InChIInChI=1S/C22H16ClFN2O/c23-16-9-10-21-18(12-16)20-13-19(14-5-2-1-3-6-14)25-26(20)22(27-21)15-7-4-8-17(24)11-15/h1-12,20,22H,13H2
InChIKeyMZMDXABZVZQIOG-UHFFFAOYSA-N
MW378.83 g/mol
LogP5.72
Rot. Bonds2

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

9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 44726183) has the molecular formula C22H16ClFN2O and a molecular weight of 378.83 g/mol. Its IUPAC name is 9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID44726183
Molecular FormulaC22H16ClFN2O
Molecular Weight378.83 g/mol
Exact Mass378.09
IUPAC Name9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1cccc(C2Oc3ccc(Cl)cc3C3CC(c4ccccc4)=NN32)c1
InChIInChI=1S/C22H16ClFN2O/c23-16-9-10-21-18(12-16)20-13-19(14-5-2-1-3-6-14)25-26(20)22(27-21)15-7-4-8-17(24)11-15/h1-12,20,22H,13H2
InChIKeyMZMDXABZVZQIOG-UHFFFAOYSA-N
XLogP5.72
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.83
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,10bR)-2-(4-chlorophenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844332
(5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11887829
5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5109907
(5S,10bR)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124770547
(5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42497939
(5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7574509
(5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130440
(5R,10bR)-9-chloro-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453472
(5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124817503
(5S,10bS)-9-chloro-2-(3-methoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124825144
9-chloro-2-(3-methoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5067766
9-chloro-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121683

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 44726183) is 9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Fc1cccc(C2Oc3ccc(Cl)cc3C3CC(c4ccccc4)=NN32)c1.
What is the InChIKey of 9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is MZMDXABZVZQIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O/c23-16-9-10-21-18(12-16)20-13-19(14-5-2-1-3-6-14)25-26(20)22(27-21)15-7-4-8-17(24)11-15/h1-12,20,22H,13H2.
What are the key properties of 9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 378.83 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 44726183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).