5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane

C18H22N4O3S — CID 159431744

IUPAC5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane
SMILESCC.O=c1c2cnn(C3CCS(=O)(=O)C3)c2ncn1Cc1ccccc1
InChIInChI=1S/C16H16N4O3S.C2H6/c21-16-14-8-18-20(13-6-7-24(22,23)10-13)15(14)17-11-19(16)9-12-4-2-1-3-5-12;1-2/h1-5,8,11,13H,6-7,9-10H2;1-2H3
InChIKeyLRBKXLCZHDHRIQ-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.03
Rot. Bonds3

About 5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane

5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane (PubChem CID 159431744) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane.

Molecular Properties

Compound Name5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane
PubChem CID159431744
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane
SMILESCC.O=c1c2cnn(C3CCS(=O)(=O)C3)c2ncn1Cc1ccccc1
InChIInChI=1S/C16H16N4O3S.C2H6/c21-16-14-8-18-20(13-6-7-24(22,23)10-13)15(14)17-11-19(16)9-12-4-2-1-3-5-12;1-2/h1-5,8,11,13H,6-7,9-10H2;1-2H3
InChIKeyLRBKXLCZHDHRIQ-UHFFFAOYSA-N
XLogP2.03
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 27377575
5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one
CID 27377607
2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 27377590
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 27377556
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 41231661
3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide
CID 43154808
2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 27377552
5-benzyl-1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7532859
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 41210926
1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide
CID 110383681
N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95859471
1-methyl-5-[(3-phenylmethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 47085998

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane?
The IUPAC name of 5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane (CID 159431744) is 5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane.
What is the SMILES notation for 5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane?
The canonical SMILES for 5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane is CC.O=c1c2cnn(C3CCS(=O)(=O)C3)c2ncn1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane?
The InChIKey is LRBKXLCZHDHRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S.C2H6/c21-16-14-8-18-20(13-6-7-24(22,23)10-13)15(14)17-11-19(16)9-12-4-2-1-3-5-12;1-2/h1-5,8,11,13H,6-7,9-10H2;1-2H3.
What are the key properties of 5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane?
5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane has a molecular weight of 374.47 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane is sourced from PubChem (CID 159431744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).