9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C19H14BrN3OS — CID 3122009

IUPAC9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1ccc2c(c1)C1CC(c3cccs3)=NN1C(c1ccncc1)O2
InChIInChI=1S/C19H14BrN3OS/c20-13-3-4-17-14(10-13)16-11-15(18-2-1-9-25-18)22-23(16)19(24-17)12-5-7-21-8-6-12/h1-10,16,19H,11H2
InChIKeyNDJPEGXAQGILCC-UHFFFAOYSA-N
MW412.31 g/mol
LogP5.15
Rot. Bonds2

About 9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3122009) has the molecular formula C19H14BrN3OS and a molecular weight of 412.31 g/mol. Its IUPAC name is 9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3122009
Molecular FormulaC19H14BrN3OS
Molecular Weight412.31 g/mol
Exact Mass411.00
IUPAC Name9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1ccc2c(c1)C1CC(c3cccs3)=NN1C(c1ccncc1)O2
InChIInChI=1S/C19H14BrN3OS/c20-13-3-4-17-14(10-13)16-11-15(18-2-1-9-25-18)22-23(16)19(24-17)12-5-7-21-8-6-12/h1-10,16,19H,11H2
InChIKeyNDJPEGXAQGILCC-UHFFFAOYSA-N
XLogP5.15
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.31
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-bromo-5-pyridin-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 18585178
(5S,10bS)-9-bromo-5-(4-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130683
(5S,10bR)-9-bromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455089
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)-9-bromo-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182181
(5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7499567
(5R,10bR)-9-bromo-2-(3-methoxyphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40807951
(5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98353090
5-pyridin-3-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3423167
(5R,10bS)-9-bromo-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11888870
(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
4-[(5R,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 1228793

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3122009) is 9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Brc1ccc2c(c1)C1CC(c3cccs3)=NN1C(c1ccncc1)O2.
What is the InChIKey of 9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is NDJPEGXAQGILCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3OS/c20-13-3-4-17-14(10-13)16-11-15(18-2-1-9-25-18)22-23(16)19(24-17)12-5-7-21-8-6-12/h1-10,16,19H,11H2.
What are the key properties of 9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 412.31 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3122009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).