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

C16H21N5O3S — CID 135632586

IUPAC4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1C1CC(=O)Nc2c1cnn2C
InChIInChI=1S/C16H21N5O3S/c1-9-15(10(2)21(19-9)11-4-5-25(23,24)8-11)12-6-14(22)18-16-13(12)7-17-20(16)3/h7,11-12H,4-6,8H2,1-3H3,(H,18,22)
InChIKeyYTPVTCWVINFBNF-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.07
Rot. Bonds2

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

4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135632586) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135632586
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1C1CC(=O)Nc2c1cnn2C
InChIInChI=1S/C16H21N5O3S/c1-9-15(10(2)21(19-9)11-4-5-25(23,24)8-11)12-6-14(22)18-16-13(12)7-17-20(16)3/h7,11-12H,4-6,8H2,1-3H3,(H,18,22)
InChIKeyYTPVTCWVINFBNF-UHFFFAOYSA-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 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one with MolForge

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Related Compounds

1-tert-butyl-4-(1,5-dimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135632399
1-tert-butyl-4-(1,3-dimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135632575
4-(1,5-dimethyl-1H-pyrazol-4-yl)-1-isopropyl-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
CID 135632765
4-(1,3-dimethyl-1H-pyrazol-4-yl)-1-methyl-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135632837
4-(1,3-dimethyl-1H-pyrazol-4-yl)-1-isopropyl-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
CID 135632978
(4S)-1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136012252
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
CID 47027767
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]propanamide
CID 52498006
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]propanamide
CID 52498007
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
CID 55623182
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 60419025
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
CID 60419063

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135632586) is 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1C1CC(=O)Nc2c1cnn2C.
What is the InChIKey of 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is YTPVTCWVINFBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-9-15(10(2)21(19-9)11-4-5-25(23,24)8-11)12-6-14(22)18-16-13(12)7-17-20(16)3/h7,11-12H,4-6,8H2,1-3H3,(H,18,22).
What are the key properties of 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-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 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135632586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).