2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane

C23H24BrF3N4OSi — CID 171757796

IUPAC2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cc(F)cc1F)Nc1ccc(Br)cc1-2
InChIInChI=1S/C23H24BrF3N4OSi/c1-13-21-22(31(30-13)12-32-7-8-33(2,3)4)16-9-14(24)5-6-19(16)28-23(29-21)20-17(26)10-15(25)11-18(20)27/h5-6,9-11H,7-8,12H2,1-4H3,(H,28,29)
InChIKeyYPZZRLMOEBIAMQ-UHFFFAOYSA-N
MW537.46 g/mol
LogP6.85
Rot. Bonds6

About 2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane

2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171757796) has the molecular formula C23H24BrF3N4OSi and a molecular weight of 537.46 g/mol. Its IUPAC name is 2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID171757796
Molecular FormulaC23H24BrF3N4OSi
Molecular Weight537.46 g/mol
Exact Mass536.09
IUPAC Name2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cc(F)cc1F)Nc1ccc(Br)cc1-2
InChIInChI=1S/C23H24BrF3N4OSi/c1-13-21-22(31(30-13)12-32-7-8-33(2,3)4)16-9-14(24)5-6-19(16)28-23(29-21)20-17(26)10-15(25)11-18(20)27/h5-6,9-11H,7-8,12H2,1-4H3,(H,28,29)
InChIKeyYPZZRLMOEBIAMQ-UHFFFAOYSA-N
XLogP6.85
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.46
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 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) is 2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is Cc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cc(F)cc1F)Nc1ccc(Br)cc1-2.
What is the InChIKey of 2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is YPZZRLMOEBIAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF3N4OSi/c1-13-21-22(31(30-13)12-32-7-8-33(2,3)4)16-9-14(24)5-6-19(16)28-23(29-21)20-17(26)10-15(25)11-18(20)27/h5-6,9-11H,7-8,12H2,1-4H3,(H,28,29).
What are the key properties of 2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 537.46 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171757796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).