2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide

C22H27N5O4S — CID 24562190

IUPAC2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
SMILESCCCN(C(=O)Cn1cnc2c(cnn2-c2cc(C)cc(C)c2)c1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H27N5O4S/c1-4-6-26(17-5-7-32(30,31)13-17)20(28)12-25-14-23-21-19(22(25)29)11-24-27(21)18-9-15(2)8-16(3)10-18/h8-11,14,17H,4-7,12-13H2,1-3H3
InChIKeyBQYFZJUGPOCCMV-UHFFFAOYSA-N
MW457.56 g/mol
LogP1.62
Rot. Bonds6

About 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide

2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (PubChem CID 24562190) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
PubChem CID24562190
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
SMILESCCCN(C(=O)Cn1cnc2c(cnn2-c2cc(C)cc(C)c2)c1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H27N5O4S/c1-4-6-26(17-5-7-32(30,31)13-17)20(28)12-25-14-23-21-19(22(25)29)11-24-27(21)18-9-15(2)8-16(3)10-18/h8-11,14,17H,4-7,12-13H2,1-3H3
InChIKeyBQYFZJUGPOCCMV-UHFFFAOYSA-N
XLogP1.62
TPSA107.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 41210926
1-(3,5-dimethylphenyl)-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 51195291
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 84993885
5-(cyclohexylmethyl)-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 112772732
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(methylcarbamoyl)acetamide
CID 30694252
5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 27893711
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 7628299
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methylcyclohexyl)acetamide
CID 46817587
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 30692847
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 30693258
3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46691610
3-(6-bromo-4-oxoquinazolin-3-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 55509697

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (CID 24562190) is 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is CCCN(C(=O)Cn1cnc2c(cnn2-c2cc(C)cc(C)c2)c1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The InChIKey is BQYFZJUGPOCCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-4-6-26(17-5-7-32(30,31)13-17)20(28)12-25-14-23-21-19(22(25)29)11-24-27(21)18-9-15(2)8-16(3)10-18/h8-11,14,17H,4-7,12-13H2,1-3H3.
What are the key properties of 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide has a molecular weight of 457.56 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is sourced from PubChem (CID 24562190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).