9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C20H13Cl2FN2OS — CID 4685716

IUPAC9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1cccc(Cl)c1C1Oc2ccc(Cl)cc2C2CC(c3cccs3)=NN21
InChIInChI=1S/C20H13Cl2FN2OS/c21-11-6-7-17-12(9-11)16-10-15(18-5-2-8-27-18)24-25(16)20(26-17)19-13(22)3-1-4-14(19)23/h1-9,16,20H,10H2
InChIKeyRVCJUPSBJKYDQG-UHFFFAOYSA-N
MW419.31 g/mol
LogP6.44
Rot. Bonds2

About 9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4685716) has the molecular formula C20H13Cl2FN2OS and a molecular weight of 419.31 g/mol. Its IUPAC name is 9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID4685716
Molecular FormulaC20H13Cl2FN2OS
Molecular Weight419.31 g/mol
Exact Mass418.01
IUPAC Name9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1cccc(Cl)c1C1Oc2ccc(Cl)cc2C2CC(c3cccs3)=NN21
InChIInChI=1S/C20H13Cl2FN2OS/c21-11-6-7-17-12(9-11)16-10-15(18-5-2-8-27-18)24-25(16)20(26-17)19-13(22)3-1-4-14(19)23/h1-9,16,20H,10H2
InChIKeyRVCJUPSBJKYDQG-UHFFFAOYSA-N
XLogP6.44
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5R,10bR)-9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol
CID 92836253
9-chloro-5-(2-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5005845
(5S,10bR)-9-chloro-2-thiophen-2-yl-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456290
(5R,10bS)-9-chloro-5-(4-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11900983
2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol
CID 92836264
(5S,10bS)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837815
(5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643433
9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3131207
(5S,10bR)-9-chloro-5-(2-chlorophenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98342942
(5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42497939
9-chloro-2-(furan-2-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3267518
(9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone
CID 23775513

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 4685716) is 9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Fc1cccc(Cl)c1C1Oc2ccc(Cl)cc2C2CC(c3cccs3)=NN21.
What is the InChIKey of 9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is RVCJUPSBJKYDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2FN2OS/c21-11-6-7-17-12(9-11)16-10-15(18-5-2-8-27-18)24-25(16)20(26-17)19-13(22)3-1-4-14(19)23/h1-9,16,20H,10H2.
What are the key properties of 9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 419.31 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4685716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).