3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one

C18H23N5O4S — CID 139012104

IUPAC3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
SMILESCc1c(C(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)cnn1-c1ccc(=O)[nH]n1
InChIInChI=1S/C18H23N5O4S/c1-13-14(11-19-23(13)15-5-6-16(24)21-20-15)17(25)22-9-10-28(26,27)18(12-22)7-3-2-4-8-18/h5-6,11H,2-4,7-10,12H2,1H3,(H,21,24)
InChIKeyMNOFEQPLXIORMT-UHFFFAOYSA-N
MW405.48 g/mol
LogP0.84
Rot. Bonds2

About 3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one

3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one (PubChem CID 139012104) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
PubChem CID139012104
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Name3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
SMILESCc1c(C(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)cnn1-c1ccc(=O)[nH]n1
InChIInChI=1S/C18H23N5O4S/c1-13-14(11-19-23(13)15-5-6-16(24)21-20-15)17(25)22-9-10-28(26,27)18(12-22)7-3-2-4-8-18/h5-6,11H,2-4,7-10,12H2,1H3,(H,21,24)
InChIKeyMNOFEQPLXIORMT-UHFFFAOYSA-N
XLogP0.84
TPSA118.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one with MolForge

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Related Compounds

3-[4-(4-benzylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
CID 24650028
3-[5-methyl-4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyridazin-6-one
CID 167926365
3-[4-[(2R)-2,4-dimethylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
CID 97066448
3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
CID 37314315
3-[4-[(2S)-2-ethylmorpholine-4-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
CID 39570435
N-[[1-(dimethylamino)cycloheptyl]methyl]-5-ethyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 25354223
N-benzhydryl-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 39677202
N-[cyclopentyl-(4-fluorophenyl)methyl]-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 60554934
5-methyl-N-[4-methyl-3-(propan-2-ylcarbamoyl)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 146087347
N-[3-(dimethylcarbamoylamino)-2-methylphenyl]-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 167868860
3-[4-[2-(3-fluorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one;hydrochloride
CID 120736309
N-(5-fluoro-2-methylphenyl)-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 86919857

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one (CID 139012104) is 3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one is Cc1c(C(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)cnn1-c1ccc(=O)[nH]n1.
What is the InChIKey of 3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one?
The InChIKey is MNOFEQPLXIORMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-13-14(11-19-23(13)15-5-6-16(24)21-20-15)17(25)22-9-10-28(26,27)18(12-22)7-3-2-4-8-18/h5-6,11H,2-4,7-10,12H2,1H3,(H,21,24).
What are the key properties of 3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one?
3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one has a molecular weight of 405.48 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 139012104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).