(4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C19H23N3O5S — CID 136887832

IUPAC(4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)c1OC
InChIInChI=1S/C19H23N3O5S/c1-11-17-14(13-5-4-6-15(26-2)18(13)27-3)9-16(23)20-19(17)22(21-11)12-7-8-28(24,25)10-12/h4-6,12,14H,7-10H2,1-3H3,(H,20,23)/t12-,14+/m1/s1
InChIKeyDWJXLGNLOZQDLR-OCCSQVGLSA-N
MW405.48 g/mol
LogP2.04
Rot. Bonds4

About (4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136887832) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is (4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136887832
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name(4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)c1OC
InChIInChI=1S/C19H23N3O5S/c1-11-17-14(13-5-4-6-15(26-2)18(13)27-3)9-16(23)20-19(17)22(21-11)12-7-8-28(24,25)10-12/h4-6,12,14H,7-10H2,1-3H3,(H,20,23)/t12-,14+/m1/s1
InChIKeyDWJXLGNLOZQDLR-OCCSQVGLSA-N
XLogP2.04
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one with MolForge

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Related Compounds

(4S)-4-(2,3-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887831
(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887227
(4S)-4-(2-bromophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136800388
(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887344
(4R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136800421
(4R)-4-(1,5-dimethylpyrazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887280
(4S)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871153
(4R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887447
1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(3-methylthiophen-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632528
(4S)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887238
1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632756
(4R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(4-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887557

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136887832) is (4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)c1OC.
What is the InChIKey of (4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is DWJXLGNLOZQDLR-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-11-17-14(13-5-4-6-15(26-2)18(13)27-3)9-16(23)20-19(17)22(21-11)12-7-8-28(24,25)10-12/h4-6,12,14H,7-10H2,1-3H3,(H,20,23)/t12-,14+/m1/s1.
What are the key properties of (4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 405.48 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136887832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).