5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C18H20N8O4S — CID 162360798

IUPAC5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)c4nn[nH]n4)ccc3OCC)nc12
InChIInChI=1S/C18H20N8O4S/c1-4-6-12-14-15(26(3)23-12)17(27)20-16(19-14)11-9-10(7-8-13(11)30-5-2)31(28,29)18-21-24-25-22-18/h7-9H,4-6H2,1-3H3,(H,19,20,27)(H,21,22,24,25)
InChIKeyRTKUMTMMGOMVJG-UHFFFAOYSA-N
MW444.48 g/mol
LogP1.02
Rot. Bonds7

About 5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 162360798) has the molecular formula C18H20N8O4S and a molecular weight of 444.48 g/mol. Its IUPAC name is 5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID162360798
Molecular FormulaC18H20N8O4S
Molecular Weight444.48 g/mol
Exact Mass444.13
IUPAC Name5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)c4nn[nH]n4)ccc3OCC)nc12
InChIInChI=1S/C18H20N8O4S/c1-4-6-12-14-15(26(3)23-12)17(27)20-16(19-14)11-9-10(7-8-13(11)30-5-2)31(28,29)18-21-24-25-22-18/h7-9H,4-6H2,1-3H3,(H,19,20,27)(H,21,22,24,25)
InChIKeyRTKUMTMMGOMVJG-UHFFFAOYSA-N
XLogP1.02
TPSA161.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 136862437
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922
5-[2-ethoxy-5-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135949536
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-phenylbenzenesulfonamide
CID 135444494
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 135444791
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
1-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]propane-1,2-dione
CID 162360816
ethyl 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 135529005
propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate
CID 135566614
5-[2-ethoxy-5-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 155668774
butanedioic acid;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135545942

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 162360798) is 5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)c4nn[nH]n4)ccc3OCC)nc12.
What is the InChIKey of 5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is RTKUMTMMGOMVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O4S/c1-4-6-12-14-15(26(3)23-12)17(27)20-16(19-14)11-9-10(7-8-13(11)30-5-2)31(28,29)18-21-24-25-22-18/h7-9H,4-6H2,1-3H3,(H,19,20,27)(H,21,22,24,25).
What are the key properties of 5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 444.48 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 162360798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).