propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate

C23H30N4O4S — CID 138726755

IUPACpropan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate
SMILESCCOc1ncccc1-c1cc(SCCC(=O)OOC(C)C)c2c(n1)c(C)nn2C(C)C
InChIInChI=1S/C23H30N4O4S/c1-7-29-23-17(9-8-11-24-23)18-13-19(32-12-10-20(28)31-30-15(4)5)22-21(25-18)16(6)26-27(22)14(2)3/h8-9,11,13-15H,7,10,12H2,1-6H3
InChIKeyMHYRSVPMFFMGEW-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.15
Rot. Bonds10

About propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate

propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate (PubChem CID 138726755) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate.

Molecular Properties

Compound Namepropan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate
PubChem CID138726755
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Namepropan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate
SMILESCCOc1ncccc1-c1cc(SCCC(=O)OOC(C)C)c2c(n1)c(C)nn2C(C)C
InChIInChI=1S/C23H30N4O4S/c1-7-29-23-17(9-8-11-24-23)18-13-19(32-12-10-20(28)31-30-15(4)5)22-21(25-18)16(6)26-27(22)14(2)3/h8-9,11,13-15H,7,10,12H2,1-6H3
InChIKeyMHYRSVPMFFMGEW-UHFFFAOYSA-N
XLogP5.15
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate?
The IUPAC name of propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate (CID 138726755) is propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate.
What is the SMILES notation for propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate?
The canonical SMILES for propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate is CCOc1ncccc1-c1cc(SCCC(=O)OOC(C)C)c2c(n1)c(C)nn2C(C)C.
What is the InChIKey of propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate?
The InChIKey is MHYRSVPMFFMGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-7-29-23-17(9-8-11-24-23)18-13-19(32-12-10-20(28)31-30-15(4)5)22-21(25-18)16(6)26-27(22)14(2)3/h8-9,11,13-15H,7,10,12H2,1-6H3.
What are the key properties of propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate?
propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate has a molecular weight of 458.58 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate is sourced from PubChem (CID 138726755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).