3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one

C19H25N5O4S — CID 90506786

IUPAC3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2ccc[nH]c2=O)CC1
InChIInChI=1S/C19H25N5O4S/c1-13-17(14(2)24(21-13)15-5-11-29(27,28)12-15)22-7-9-23(10-8-22)19(26)16-4-3-6-20-18(16)25/h3-4,6,15H,5,7-12H2,1-2H3,(H,20,25)
InChIKeyYEPKCEMWTCHEEK-UHFFFAOYSA-N
MW419.51 g/mol
LogP0.51
Rot. Bonds3

About 3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one

3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one (PubChem CID 90506786) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one
PubChem CID90506786
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2ccc[nH]c2=O)CC1
InChIInChI=1S/C19H25N5O4S/c1-13-17(14(2)24(21-13)15-5-11-29(27,28)12-15)22-7-9-23(10-8-22)19(26)16-4-3-6-20-18(16)25/h3-4,6,15H,5,7-12H2,1-2H3,(H,20,25)
InChIKeyYEPKCEMWTCHEEK-UHFFFAOYSA-N
XLogP0.51
TPSA108.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506860
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90506821
(5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506880
5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 90506778
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 90506966
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 90506935
cyclobutyl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506962
3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
CID 90506951
cyclohexyl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506837
1-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 90506832
3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one
CID 94659108
N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide
CID 90507069

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one (CID 90506786) is 3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2ccc[nH]c2=O)CC1.
What is the InChIKey of 3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is YEPKCEMWTCHEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-13-17(14(2)24(21-13)15-5-11-29(27,28)12-15)22-7-9-23(10-8-22)19(26)16-4-3-6-20-18(16)25/h3-4,6,15H,5,7-12H2,1-2H3,(H,20,25).
What are the key properties of 3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one?
3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 419.51 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 90506786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).