3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one

C27H32BrN3O3Si — CID 66602971

IUPAC3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESC[Si](C)(C)CCOCn1ncc2c(c(Cc3ccccc3)c(Br)n2COCc2ccccc2)c1=O
InChIInChI=1S/C27H32BrN3O3Si/c1-35(2,3)15-14-33-20-31-27(32)25-23(16-21-10-6-4-7-11-21)26(28)30(24(25)17-29-31)19-34-18-22-12-8-5-9-13-22/h4-13,17H,14-16,18-20H2,1-3H3
InChIKeyHVFSKJMDRJQSFR-UHFFFAOYSA-N
MW554.56 g/mol
LogP6.04
Rot. Bonds11

About 3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one

3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602971) has the molecular formula C27H32BrN3O3Si and a molecular weight of 554.56 g/mol. Its IUPAC name is 3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
PubChem CID66602971
Molecular FormulaC27H32BrN3O3Si
Molecular Weight554.56 g/mol
Exact Mass553.14
IUPAC Name3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESC[Si](C)(C)CCOCn1ncc2c(c(Cc3ccccc3)c(Br)n2COCc2ccccc2)c1=O
InChIInChI=1S/C27H32BrN3O3Si/c1-35(2,3)15-14-33-20-31-27(32)25-23(16-21-10-6-4-7-11-21)26(28)30(24(25)17-29-31)19-34-18-22-12-8-5-9-13-22/h4-13,17H,14-16,18-20H2,1-3H3
InChIKeyHVFSKJMDRJQSFR-UHFFFAOYSA-N
XLogP6.04
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 56.04
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

2-benzyl-3-hydroxy-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602800
2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602614
3-[(2-hydroxyphenyl)methyl]-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66612378
1-(2-phenylmethoxyethyl)-6-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyridazine-2,5-dione
CID 167442811
3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602918
4-chloro-5-methoxy-2-(phenylmethoxymethyl)pyridazin-3-one
CID 90288515
ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate
CID 165392709
6-benzyl-5-ethyl-1,3-bis(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 142656493
4-bromo-5-(2-hydroxyethoxy)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 152639581
trimethyl-[2-(phenylmethoxymethoxy)ethyl]silane
CID 15148810
3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazine-4-carbonitrile
CID 172806040
trimethyl-[2-[(6-phenylindazol-1-yl)methoxy]ethyl]silane
CID 141183525

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (CID 66602971) is 3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is C[Si](C)(C)CCOCn1ncc2c(c(Cc3ccccc3)c(Br)n2COCc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is HVFSKJMDRJQSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O3Si/c1-35(2,3)15-14-33-20-31-27(32)25-23(16-21-10-6-4-7-11-21)26(28)30(24(25)17-29-31)19-34-18-22-12-8-5-9-13-22/h4-13,17H,14-16,18-20H2,1-3H3.
What are the key properties of 3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 554.56 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).