[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite

C16H7BrClF3N4S — CID 171630415

IUPAC[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite
SMILESFSn1nc(Cl)c2c1-c1cc(Br)ccc1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C16H7BrClF3N4S/c17-7-4-5-11-8(6-7)14-13(15(18)24-25(14)26-21)23-16(22-11)12-9(19)2-1-3-10(12)20/h1-6H,(H,22,23)
InChIKeyOFRKHBJTSICSOI-UHFFFAOYSA-N
MW459.68 g/mol
LogP6.13
Rot. Bonds2

About [9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite

[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite (PubChem CID 171630415) has the molecular formula C16H7BrClF3N4S and a molecular weight of 459.68 g/mol. Its IUPAC name is [9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite
PubChem CID171630415
Molecular FormulaC16H7BrClF3N4S
Molecular Weight459.68 g/mol
Exact Mass457.92
IUPAC Name[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite
SMILESFSn1nc(Cl)c2c1-c1cc(Br)ccc1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C16H7BrClF3N4S/c17-7-4-5-11-8(6-7)14-13(15(18)24-25(14)26-21)23-16(22-11)12-9(19)2-1-3-10(12)20/h1-6H,(H,22,23)
InChIKeyOFRKHBJTSICSOI-UHFFFAOYSA-N
XLogP6.13
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Bromo-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
CID 166043222
3-Chloro-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
CID 166043282
2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171630180
9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine
CID 171630347
9-Bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
CID 171630409

Frequently Asked Questions

What is the IUPAC name of [9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite?
The IUPAC name of [9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite (CID 171630415) is [9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite.
What is the SMILES notation for [9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite?
The canonical SMILES for [9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite is FSn1nc(Cl)c2c1-c1cc(Br)ccc1NC(c1c(F)cccc1F)=N2.
What is the InChIKey of [9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite?
The InChIKey is OFRKHBJTSICSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrClF3N4S/c17-7-4-5-11-8(6-7)14-13(15(18)24-25(14)26-21)23-16(22-11)12-9(19)2-1-3-10(12)20/h1-6H,(H,22,23).
What are the key properties of [9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite?
[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite has a molecular weight of 459.68 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite is sourced from PubChem (CID 171630415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).