3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one

C21H24N4O3S — CID 137281944

IUPAC3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3CCC4(CC3)CC4)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C21H24N4O3S/c1-29(27,28)16-4-2-14(3-5-16)23-19-18-17(8-13-22-20(18)26)25(24-19)15-6-9-21(10-7-15)11-12-21/h2-5,8,13,15H,6-7,9-12H2,1H3,(H,22,26)(H,23,24)
InChIKeyQULIAPPZWHAOHS-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.77
Rot. Bonds4

About 3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one

3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 137281944) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID137281944
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3CCC4(CC3)CC4)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C21H24N4O3S/c1-29(27,28)16-4-2-14(3-5-16)23-19-18-17(8-13-22-20(18)26)25(24-19)15-6-9-21(10-7-15)11-12-21/h2-5,8,13,15H,6-7,9-12H2,1H3,(H,22,26)(H,23,24)
InChIKeyQULIAPPZWHAOHS-UHFFFAOYSA-N
XLogP3.77
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile
CID 136950730
(6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile
CID 140742513
(2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217541
1-methyl-3-(4-methylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 136950392
N-tert-butyl-4-[(1-cycloheptyl-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl)amino]-N-methylbenzenesulfonamide
CID 137160996
cis-(1S,2S)-2-[3-[4-(methylsulfonimidoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137026594
2-[3-[4-(methylsulfonimidoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136639283
2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 136950607
3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137282199
1-cyclohexyl-3-(4-propan-2-ylsulfinylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137281922
N-tert-butyl-4-[[1-(2-cyanocyclopentyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide
CID 136639246
N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide
CID 137029617

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one (CID 137281944) is 3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one is CS(=O)(=O)c1ccc(Nc2nn(C3CCC4(CC3)CC4)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of 3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is QULIAPPZWHAOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-29(27,28)16-4-2-14(3-5-16)23-19-18-17(8-13-22-20(18)26)25(24-19)15-6-9-21(10-7-15)11-12-21/h2-5,8,13,15H,6-7,9-12H2,1H3,(H,22,26)(H,23,24).
What are the key properties of 3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one?
3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 412.52 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 137281944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).