4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one

C19H20N4O4S — CID 39885620

IUPAC4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one
SMILESCc1ccc(C(=O)Cn2c(=O)ncc3c2cnn3[C@@H]2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C19H20N4O4S/c1-12-3-4-15(13(2)7-12)18(24)10-22-16-9-21-23(17(16)8-20-19(22)25)14-5-6-28(26,27)11-14/h3-4,7-9,14H,5-6,10-11H2,1-2H3/t14-/m1/s1
InChIKeyVRAIJUMWRUVRBE-CQSZACIVSA-N
MW400.46 g/mol
LogP1.45
Rot. Bonds4

About 4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one

4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one (PubChem CID 39885620) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one
PubChem CID39885620
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one
SMILESCc1ccc(C(=O)Cn2c(=O)ncc3c2cnn3[C@@H]2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C19H20N4O4S/c1-12-3-4-15(13(2)7-12)18(24)10-22-16-9-21-23(17(16)8-20-19(22)25)14-5-6-28(26,27)11-14/h3-4,7-9,14H,5-6,10-11H2,1-2H3/t14-/m1/s1
InChIKeyVRAIJUMWRUVRBE-CQSZACIVSA-N
XLogP1.45
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one?
The IUPAC name of 4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one (CID 39885620) is 4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one is Cc1ccc(C(=O)Cn2c(=O)ncc3c2cnn3[C@@H]2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of 4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one?
The InChIKey is VRAIJUMWRUVRBE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-12-3-4-15(13(2)7-12)18(24)10-22-16-9-21-23(17(16)8-20-19(22)25)14-5-6-28(26,27)11-14/h3-4,7-9,14H,5-6,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of 4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one?
4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one has a molecular weight of 400.46 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 39885620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).