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

C20H21N5O4S — CID 137169286

IUPAC2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(Nc2nn([C@@]3(CC#N)CCCOC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C20H21N5O4S/c1-30(27,28)15-5-3-14(4-6-15)23-18-17-16(7-11-22-19(17)26)25(24-18)20(9-10-21)8-2-12-29-13-20/h3-7,11H,2,8-9,12-13H2,1H3,(H,22,26)(H,23,24)/t20-/m1/s1
InChIKeyYZKOLXLMRQALJE-HXUWFJFHSA-N
MW427.49 g/mol
LogP2.29
Rot. Bonds5

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

2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (PubChem CID 137169286) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
PubChem CID137169286
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(Nc2nn([C@@]3(CC#N)CCCOC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C20H21N5O4S/c1-30(27,28)15-5-3-14(4-6-15)23-18-17-16(7-11-22-19(17)26)25(24-18)20(9-10-21)8-2-12-29-13-20/h3-7,11H,2,8-9,12-13H2,1H3,(H,22,26)(H,23,24)/t20-/m1/s1
InChIKeyYZKOLXLMRQALJE-HXUWFJFHSA-N
XLogP2.29
TPSA129.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
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
2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 136950607
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-[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
2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile
CID 136950612
tert-butyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-3-methylbutanoate
CID 136950650
2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 136950630
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
ethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate
CID 136950567
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The IUPAC name of 2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (CID 137169286) is 2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The canonical SMILES for 2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is CS(=O)(=O)c1ccc(Nc2nn([C@@]3(CC#N)CCCOC3)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The InChIKey is YZKOLXLMRQALJE-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-30(27,28)15-5-3-14(4-6-15)23-18-17-16(7-11-22-19(17)26)25(24-18)20(9-10-21)8-2-12-29-13-20/h3-7,11H,2,8-9,12-13H2,1H3,(H,22,26)(H,23,24)/t20-/m1/s1.
What are the key properties of 2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile has a molecular weight of 427.49 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is sourced from PubChem (CID 137169286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).