4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid

C12H18N4O4Si — CID 140776896

IUPAC4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)O)c2c(=O)[nH]cnc21
InChIInChI=1S/C12H18N4O4Si/c1-21(2,3)5-4-20-7-16-10-8(9(15-16)12(18)19)11(17)14-6-13-10/h6H,4-5,7H2,1-3H3,(H,18,19)(H,13,14,17)
InChIKeyKDQLGFZYYZEKJQ-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.13
Rot. Bonds6

About 4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid

4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid (PubChem CID 140776896) has the molecular formula C12H18N4O4Si and a molecular weight of 310.39 g/mol. Its IUPAC name is 4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid
PubChem CID140776896
Molecular FormulaC12H18N4O4Si
Molecular Weight310.39 g/mol
Exact Mass310.11
IUPAC Name4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)O)c2c(=O)[nH]cnc21
InChIInChI=1S/C12H18N4O4Si/c1-21(2,3)5-4-20-7-16-10-8(9(15-16)12(18)19)11(17)14-6-13-10/h6H,4-5,7H2,1-3H3,(H,18,19)(H,13,14,17)
InChIKeyKDQLGFZYYZEKJQ-UHFFFAOYSA-N
XLogP1.13
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.13
H-Bond Donors ≤ 52
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

4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 140776895
1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone
CID 156716995
5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid
CID 57495793
5'-oxo-1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,2'-pyrrolidine]-3-carboxylic acid
CID 90037885
5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid
CID 90037045
4-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 10710093
2-[(3,4-dibromopyrazolo[3,4-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 168933803
3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 177301450
5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
CID 175958107
2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid
CID 161423434
5-hydroxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridine-3-carbonitrile
CID 171465845
1-(2-hydroxyethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135453822

Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid?
The IUPAC name of 4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid (CID 140776896) is 4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid?
The canonical SMILES for 4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid is C[Si](C)(C)CCOCn1nc(C(=O)O)c2c(=O)[nH]cnc21.
What is the InChIKey of 4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid?
The InChIKey is KDQLGFZYYZEKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4Si/c1-21(2,3)5-4-20-7-16-10-8(9(15-16)12(18)19)11(17)14-6-13-10/h6H,4-5,7H2,1-3H3,(H,18,19)(H,13,14,17).
What are the key properties of 4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid?
4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid has a molecular weight of 310.39 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 140776896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).