2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide

C19H21N5O4S — CID 56725755

IUPAC2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2c(=O)ncc3c2cnn3C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H21N5O4S/c1-13-2-4-14(5-3-13)8-20-18(25)11-23-16-10-22-24(17(16)9-21-19(23)26)15-6-7-29(27,28)12-15/h2-5,9-10,15H,6-8,11-12H2,1H3,(H,20,25)
InChIKeyLRAFSYZSIZRYHG-UHFFFAOYSA-N
MW415.48 g/mol
LogP0.58
Rot. Bonds5

About 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 56725755) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID56725755
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2c(=O)ncc3c2cnn3C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H21N5O4S/c1-13-2-4-14(5-3-13)8-20-18(25)11-23-16-10-22-24(17(16)9-21-19(23)26)15-6-7-29(27,28)12-15/h2-5,9-10,15H,6-8,11-12H2,1H3,(H,20,25)
InChIKeyLRAFSYZSIZRYHG-UHFFFAOYSA-N
XLogP0.58
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 56725755) is 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cn2c(=O)ncc3c2cnn3C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is LRAFSYZSIZRYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-13-2-4-14(5-3-13)8-20-18(25)11-23-16-10-22-24(17(16)9-21-19(23)26)15-6-7-29(27,28)12-15/h2-5,9-10,15H,6-8,11-12H2,1H3,(H,20,25).
What are the key properties of 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 415.48 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 56725755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).