(5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C20H13Cl3N2OS — CID 92643433

IUPAC(5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1cccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)c1
InChIInChI=1S/C20H13Cl3N2OS/c21-12-4-1-3-11(7-12)20-25-17(10-16(24-25)18-5-2-6-27-18)14-8-13(22)9-15(23)19(14)26-20/h1-9,17,20H,10H2/t17-,20-/m1/s1
InChIKeyCEPQOTUQUFOCSG-YLJYHZDGSA-N
MW435.76 g/mol
LogP6.95
Rot. Bonds2

About (5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92643433) has the molecular formula C20H13Cl3N2OS and a molecular weight of 435.76 g/mol. Its IUPAC name is (5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92643433
Molecular FormulaC20H13Cl3N2OS
Molecular Weight435.76 g/mol
Exact Mass433.98
IUPAC Name(5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1cccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)c1
InChIInChI=1S/C20H13Cl3N2OS/c21-12-4-1-3-11(7-12)20-25-17(10-16(24-25)18-5-2-6-27-18)14-8-13(22)9-15(23)19(14)26-20/h1-9,17,20H,10H2/t17-,20-/m1/s1
InChIKeyCEPQOTUQUFOCSG-YLJYHZDGSA-N
XLogP6.95
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.76
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

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Related Compounds

(5R,10bR)-5-(4-bromophenyl)-7,9-dichloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11946651
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-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4685716
7,9-dichloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5045382
(5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92957431
(5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11947520
(5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98528355
5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3318137
(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7407306
3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 7209701
(5R,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836819
(5R,10bS)-9-chloro-5-(4-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11900983

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (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) is (5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1cccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)c1.
What is the InChIKey of (5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is CEPQOTUQUFOCSG-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H13Cl3N2OS/c21-12-4-1-3-11(7-12)20-25-17(10-16(24-25)18-5-2-6-27-18)14-8-13(22)9-15(23)19(14)26-20/h1-9,17,20H,10H2/t17-,20-/m1/s1.
What are the key properties of (5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 435.76 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-7,9-dichloro-5-(3-chlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92643433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).