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

C25H32N6O4S — CID 90506951

IUPAC3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
SMILESCCn1cc(C(=O)N2CCN(c3c(C)nn(C4CCS(=O)(=O)C4)c3C)CC2)c(=O)c2ccc(C)nc21
InChIInChI=1S/C25H32N6O4S/c1-5-28-14-21(23(32)20-7-6-16(2)26-24(20)28)25(33)30-11-9-29(10-12-30)22-17(3)27-31(18(22)4)19-8-13-36(34,35)15-19/h6-7,14,19H,5,8-13,15H2,1-4H3
InChIKeyOCEQKYWCTMCPGS-UHFFFAOYSA-N
MW512.64 g/mol
LogP1.86
Rot. Bonds4

About 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

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 (PubChem CID 90506951) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
PubChem CID90506951
Molecular FormulaC25H32N6O4S
Molecular Weight512.64 g/mol
Exact Mass512.22
IUPAC Name3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
SMILESCCn1cc(C(=O)N2CCN(c3c(C)nn(C4CCS(=O)(=O)C4)c3C)CC2)c(=O)c2ccc(C)nc21
InChIInChI=1S/C25H32N6O4S/c1-5-28-14-21(23(32)20-7-6-16(2)26-24(20)28)25(33)30-11-9-29(10-12-30)22-17(3)27-31(18(22)4)19-8-13-36(34,35)15-19/h6-7,14,19H,5,8-13,15H2,1-4H3
InChIKeyOCEQKYWCTMCPGS-UHFFFAOYSA-N
XLogP1.86
TPSA110.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 90506786
(2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506860
(5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506880
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90506821
N-(1,1-dioxothiolan-3-yl)-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 42649336
N-[(3S)-1,1-dioxothiolan-3-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 42534504
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 90506966
1-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 90506832
cyclobutyl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506962
5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 90506778
cyclohexyl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506837
3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
CID 90495193

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]-1-ethyl-7-methyl-1,8-naphthyridin-4-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(C(=O)N2CCN(c3c(C)nn(C4CCS(=O)(=O)C4)c3C)CC2)c(=O)c2ccc(C)nc21.
What is the InChIKey of 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?
The InChIKey is OCEQKYWCTMCPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-5-28-14-21(23(32)20-7-6-16(2)26-24(20)28)25(33)30-11-9-29(10-12-30)22-17(3)27-31(18(22)4)19-8-13-36(34,35)15-19/h6-7,14,19H,5,8-13,15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 512.64 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 9 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]-1-ethyl-7-methyl-1,8-naphthyridin-4-one is sourced from PubChem (CID 90506951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).