methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate

C24H24BrF2N3O3Si — CID 67494639

IUPACmethyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(-c1c(F)cccc1F)nc1c(Br)nn(COCC[Si](C)(C)C)c12
InChIInChI=1S/C24H24BrF2N3O3Si/c1-32-24(31)14-8-9-15-16(12-14)20(19-17(26)6-5-7-18(19)27)28-21-22(15)30(29-23(21)25)13-33-10-11-34(2,3)4/h5-9,12H,10-11,13H2,1-4H3
InChIKeyDXFKXCSSEDKFLY-UHFFFAOYSA-N
MW548.46 g/mol
LogP6.39
Rot. Bonds7

About methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate

methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate (PubChem CID 67494639) has the molecular formula C24H24BrF2N3O3Si and a molecular weight of 548.46 g/mol. Its IUPAC name is methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate
PubChem CID67494639
Molecular FormulaC24H24BrF2N3O3Si
Molecular Weight548.46 g/mol
Exact Mass547.07
IUPAC Namemethyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(-c1c(F)cccc1F)nc1c(Br)nn(COCC[Si](C)(C)C)c12
InChIInChI=1S/C24H24BrF2N3O3Si/c1-32-24(31)14-8-9-15-16(12-14)20(19-17(26)6-5-7-18(19)27)28-21-22(15)30(29-23(21)25)13-33-10-11-34(2,3)4/h5-9,12H,10-11,13H2,1-4H3
InChIKeyDXFKXCSSEDKFLY-UHFFFAOYSA-N
XLogP6.39
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2,6-difluorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-3-amine
CID 66773372
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile
CID 142764704
methyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate
CID 155711389
methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate
CID 21023517
methyl 5-methyl-2-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 171830742
methyl 1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 140802943
methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 68680030
methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate
CID 168945823
methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate
CID 171630161
2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 123828522
methyl 3-bromo-1-[(4-methoxyphenyl)methyl]indazole-6-carboxylate
CID 175654005

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate?
The IUPAC name of methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate (CID 67494639) is methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate?
The canonical SMILES for methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate is COC(=O)c1ccc2c(c1)c(-c1c(F)cccc1F)nc1c(Br)nn(COCC[Si](C)(C)C)c12.
What is the InChIKey of methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate?
The InChIKey is DXFKXCSSEDKFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF2N3O3Si/c1-32-24(31)14-8-9-15-16(12-14)20(19-17(26)6-5-7-18(19)27)28-21-22(15)30(29-23(21)25)13-33-10-11-34(2,3)4/h5-9,12H,10-11,13H2,1-4H3.
What are the key properties of methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate?
methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate has a molecular weight of 548.46 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate is sourced from PubChem (CID 67494639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).