(E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid

C16H24N4O5Si — CID 174186320

IUPAC(E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid
SMILESC[Si](C)(C)CCOCn1ncc2c(cnn2CCO/C=C/C(=O)O)c1=O
InChIInChI=1S/C16H24N4O5Si/c1-26(2,3)9-8-25-12-20-16(23)13-10-17-19(14(13)11-18-20)5-7-24-6-4-15(21)22/h4,6,10-11H,5,7-9,12H2,1-3H3,(H,21,22)/b6-4+
InChIKeyADRYRUGACTYVNC-GQCTYLIASA-N
MW380.48 g/mol
LogP1.52
Rot. Bonds10

About (E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid

(E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid (PubChem CID 174186320) has the molecular formula C16H24N4O5Si and a molecular weight of 380.48 g/mol. Its IUPAC name is (E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid
PubChem CID174186320
Molecular FormulaC16H24N4O5Si
Molecular Weight380.48 g/mol
Exact Mass380.15
IUPAC Name(E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid
SMILESC[Si](C)(C)CCOCn1ncc2c(cnn2CCO/C=C/C(=O)O)c1=O
InChIInChI=1S/C16H24N4O5Si/c1-26(2,3)9-8-25-12-20-16(23)13-10-17-19(14(13)11-18-20)5-7-24-6-4-15(21)22/h4,6,10-11H,5,7-9,12H2,1-3H3,(H,21,22)/b6-4+
InChIKeyADRYRUGACTYVNC-GQCTYLIASA-N
XLogP1.52
TPSA108.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(1-hydroxypropan-2-yl)-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one
CID 170983030
1-(2-phenylmethoxyethyl)-6-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyridazine-2,5-dione
CID 167442811
5-methyl-1-(2-trimethylsilylethoxymethyl)indazole-4-carbaldehyde
CID 164900212
2-[(4,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 156784527
4-bromo-5-(2-hydroxyethoxy)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 152639581
ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate
CID 165392709
3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602918
1-(2-trimethylsilylethoxymethyl)indazole-5-carboxylic acid
CID 156717889
2-[(4,5-dimethylindazol-1-yl)methoxy]ethyl-trimethylsilane
CID 174041088
2-benzyl-3-hydroxy-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602800
5-bromo-1-(2-trimethylsilylethoxymethyl)indazole-6-carboxylic acid
CID 153498713
ethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate
CID 165392685

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid (CID 174186320) is (E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid is C[Si](C)(C)CCOCn1ncc2c(cnn2CCO/C=C/C(=O)O)c1=O.
What is the InChIKey of (E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid?
The InChIKey is ADRYRUGACTYVNC-GQCTYLIASA-N. The full InChI is InChI=1S/C16H24N4O5Si/c1-26(2,3)9-8-25-12-20-16(23)13-10-17-19(14(13)11-18-20)5-7-24-6-4-15(21)22/h4,6,10-11H,5,7-9,12H2,1-3H3,(H,21,22)/b6-4+.
What are the key properties of (E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid?
(E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid has a molecular weight of 380.48 g/mol, XLogP of 1.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid is sourced from PubChem (CID 174186320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).