9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine

C17H10BrClF2N4 — CID 171630347

IUPAC9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine
SMILESCn1nc(Cl)c2c1-c1cc(Br)ccc1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C17H10BrClF2N4/c1-25-15-9-7-8(18)5-6-12(9)22-17(23-14(15)16(19)24-25)13-10(20)3-2-4-11(13)21/h2-7H,1H3,(H,22,23)
InChIKeyFCQNKDDWSCGLIA-UHFFFAOYSA-N
MW423.65 g/mol
LogP5.28
Rot. Bonds1

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

9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 171630347) has the molecular formula C17H10BrClF2N4 and a molecular weight of 423.65 g/mol. Its IUPAC name is 9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID171630347
Molecular FormulaC17H10BrClF2N4
Molecular Weight423.65 g/mol
Exact Mass421.97
IUPAC Name9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine
SMILESCn1nc(Cl)c2c1-c1cc(Br)ccc1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C17H10BrClF2N4/c1-25-15-9-7-8(18)5-6-12(9)22-17(23-14(15)16(19)24-25)13-10(20)3-2-4-11(13)21/h2-7H,1H3,(H,22,23)
InChIKeyFCQNKDDWSCGLIA-UHFFFAOYSA-N
XLogP5.28
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromo-4-fluorophenyl)-5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-4-amine
CID 66614298
5-(3-Bromo-2-chloro-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547174
5-(3-Bromo-6-chloro-2-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547271
2-[[9-bromo-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171630154
2-[[9-bromo-5-(2,6-difluorophenyl)-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171630165
2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171630180
2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171630250
2-[[9-bromo-5-(2-chloro-6-fluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171630304
9-Bromo-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
CID 171630409
[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite
CID 171630415
2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171757796
4-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 116066765

Frequently Asked Questions

What is the IUPAC name of 9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine (CID 171630347) is 9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine is Cn1nc(Cl)c2c1-c1cc(Br)ccc1NC(c1c(F)cccc1F)=N2.
What is the InChIKey of 9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is FCQNKDDWSCGLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClF2N4/c1-25-15-9-7-8(18)5-6-12(9)22-17(23-14(15)16(19)24-25)13-10(20)3-2-4-11(13)21/h2-7H,1H3,(H,22,23).
What are the key properties of 9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine?
9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 423.65 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 171630347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).