(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

C16H21N5O3S — CID 136887280

IUPAC(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
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2c1[C@@H](c1cnn(C)c1C)CC(=O)N2
InChIInChI=1S/C16H21N5O3S/c1-9-15-12(13-7-17-20(3)10(13)2)6-14(22)18-16(15)21(19-9)11-4-5-25(23,24)8-11/h7,11-12H,4-6,8H2,1-3H3,(H,18,22)/t11-,12+/m0/s1
InChIKeyVTTYPXJTTIDIJV-NWDGAFQWSA-N
MW363.44 g/mol
LogP1.07
Rot. Bonds2

About (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

(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 (PubChem CID 136887280) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136887280
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name(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
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2c1[C@@H](c1cnn(C)c1C)CC(=O)N2
InChIInChI=1S/C16H21N5O3S/c1-9-15-12(13-7-17-20(3)10(13)2)6-14(22)18-16(15)21(19-9)11-4-5-25(23,24)8-11/h7,11-12H,4-6,8H2,1-3H3,(H,18,22)/t11-,12+/m0/s1
InChIKeyVTTYPXJTTIDIJV-NWDGAFQWSA-N
XLogP1.07
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
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)-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-(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)-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
(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
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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn([C@H]2CCS(=O)(=O)C2)c2c1[C@@H](c1cnn(C)c1C)CC(=O)N2.
What is the InChIKey of (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?
The InChIKey is VTTYPXJTTIDIJV-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-9-15-12(13-7-17-20(3)10(13)2)6-14(22)18-16(15)21(19-9)11-4-5-25(23,24)8-11/h7,11-12H,4-6,8H2,1-3H3,(H,18,22)/t11-,12+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 363.44 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136887280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).