2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile

C20H21N5O3S — CID 136950607

IUPAC2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCCC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C20H21N5O3S/c1-29(27,28)15-6-4-14(5-7-15)23-18-17-16(8-13-22-19(17)26)25(24-18)20(11-12-21)9-2-3-10-20/h4-8,13H,2-3,9-11H2,1H3,(H,22,26)(H,23,24)
InChIKeyUVXZIVGEQXKJSA-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.05
Rot. Bonds5

About 2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile

2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile (PubChem CID 136950607) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
PubChem CID136950607
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCCC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C20H21N5O3S/c1-29(27,28)15-6-4-14(5-7-15)23-18-17-16(8-13-22-19(17)26)25(24-18)20(11-12-21)9-2-3-10-20/h4-8,13H,2-3,9-11H2,1H3,(H,22,26)(H,23,24)
InChIKeyUVXZIVGEQXKJSA-UHFFFAOYSA-N
XLogP3.05
TPSA120.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 137169286
2-[1-[3-(4-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 137288663
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-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile
CID 136639327
4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 136639205
4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 137169376
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-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 137169287
2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile
CID 136950612
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
2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 136950578
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile?
The IUPAC name of 2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile (CID 136950607) is 2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile.
What is the SMILES notation for 2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile?
The canonical SMILES for 2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile is CS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCCC3)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile?
The InChIKey is UVXZIVGEQXKJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-29(27,28)15-6-4-14(5-7-15)23-18-17-16(8-13-22-19(17)26)25(24-18)20(11-12-21)9-2-3-10-20/h4-8,13H,2-3,9-11H2,1H3,(H,22,26)(H,23,24).
What are the key properties of 2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile?
2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile has a molecular weight of 411.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile is sourced from PubChem (CID 136950607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).