4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide

C21H25N7O3S — CID 136639205

IUPAC4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCNCC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C21H25N7O3S/c1-27(2)32(30,31)16-5-3-15(4-6-16)25-19-18-17(7-12-24-20(18)29)28(26-19)21(8-11-22)9-13-23-14-10-21/h3-7,12,23H,8-10,13-14H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyTYYQJDSBVMTXRE-UHFFFAOYSA-N
MW455.54 g/mol
LogP1.71
Rot. Bonds6

About 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide

4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 136639205) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID136639205
Molecular FormulaC21H25N7O3S
Molecular Weight455.54 g/mol
Exact Mass455.17
IUPAC Name4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCNCC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C21H25N7O3S/c1-27(2)32(30,31)16-5-3-15(4-6-16)25-19-18-17(7-12-24-20(18)29)28(26-19)21(8-11-22)9-13-23-14-10-21/h3-7,12,23H,8-10,13-14H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyTYYQJDSBVMTXRE-UHFFFAOYSA-N
XLogP1.71
TPSA135.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 137169376
propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 136639304
2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 136950607
2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 136950441
4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 136639108
[(2R)-2-methylcyclopentyl] 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 137091316
tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate
CID 136950666
2-[1-[3-(4-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 137288663
2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 137169286
4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 136639322
ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile
CID 144713387
2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 137169280

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 136639205) is 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCNCC3)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is TYYQJDSBVMTXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-27(2)32(30,31)16-5-3-15(4-6-16)25-19-18-17(7-12-24-20(18)29)28(26-19)21(8-11-22)9-13-23-14-10-21/h3-7,12,23H,8-10,13-14H2,1-2H3,(H,24,29)(H,25,26).
What are the key properties of 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 455.54 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 136639205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).