(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

C17H16F3N3O3S — CID 136800421

IUPAC(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
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2c1[C@H](c1ccc(F)c(F)c1F)CC(=O)N2
InChIInChI=1S/C17H16F3N3O3S/c1-8-14-11(10-2-3-12(18)16(20)15(10)19)6-13(24)21-17(14)23(22-8)9-4-5-27(25,26)7-9/h2-3,9,11H,4-7H2,1H3,(H,21,24)/t9-,11+/m1/s1
InChIKeyBYPXJEFHPKRHND-KOLCDFICSA-N
MW399.39 g/mol
LogP2.44
Rot. Bonds2

About (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

(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 (PubChem CID 136800421) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136800421
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC Name(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
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2c1[C@H](c1ccc(F)c(F)c1F)CC(=O)N2
InChIInChI=1S/C17H16F3N3O3S/c1-8-14-11(10-2-3-12(18)16(20)15(10)19)6-13(24)21-17(14)23(22-8)9-4-5-27(25,26)7-9/h2-3,9,11H,4-7H2,1H3,(H,21,24)/t9-,11+/m1/s1
InChIKeyBYPXJEFHPKRHND-KOLCDFICSA-N
XLogP2.44
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(4R)-4-(3-chloro-4-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887381
(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)-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
(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
(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
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
4-[(4R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136887411
4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
CID 135632414
4-(3-chloro-4-hydroxyphenyl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632932

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn([C@@H]2CCS(=O)(=O)C2)c2c1[C@H](c1ccc(F)c(F)c1F)CC(=O)N2.
What is the InChIKey of (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?
The InChIKey is BYPXJEFHPKRHND-KOLCDFICSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c1-8-14-11(10-2-3-12(18)16(20)15(10)19)6-13(24)21-17(14)23(22-8)9-4-5-27(25,26)7-9/h2-3,9,11H,4-7H2,1H3,(H,21,24)/t9-,11+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.39 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136800421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).