1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C17H15F3N4O3S — CID 27377575

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn([C@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N4O3S/c18-17(19,20)12-3-1-11(2-4-12)8-23-10-21-15-14(16(23)25)7-22-24(15)13-5-6-28(26,27)9-13/h1-4,7,10,13H,5-6,8-9H2/t13-/m0/s1
InChIKeyKJAYURATAFBPDP-ZDUSSCGKSA-N
MW412.39 g/mol
LogP2.02
Rot. Bonds3

About 1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 27377575) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID27377575
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn([C@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N4O3S/c18-17(19,20)12-3-1-11(2-4-12)8-23-10-21-15-14(16(23)25)7-22-24(15)13-5-6-28(26,27)9-13/h1-4,7,10,13H,5-6,8-9H2/t13-/m0/s1
InChIKeyKJAYURATAFBPDP-ZDUSSCGKSA-N
XLogP2.02
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane
CID 159431744
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-(trifluoromethoxy)phenyl]acetamide
CID 27377552
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
1-(2-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 7243659
1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 20888536
2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 27377590
4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122457961
1-methyl-5-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 43039794
N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine
CID 66441292
1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 6623238
3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one
CID 159115777

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 27377575) is 1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn([C@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KJAYURATAFBPDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c18-17(19,20)12-3-1-11(2-4-12)8-23-10-21-15-14(16(23)25)7-22-24(15)13-5-6-28(26,27)9-13/h1-4,7,10,13H,5-6,8-9H2/t13-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 412.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 27377575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).