2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile

C22H25N5O4S — CID 136950612

IUPAC2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile
SMILESCC(C)(C)S(=O)(=O)c1ccc(Nc2nn([C@]3(CC#N)CCOC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C22H25N5O4S/c1-21(2,3)32(29,30)16-6-4-15(5-7-16)25-19-18-17(8-12-24-20(18)28)27(26-19)22(9-11-23)10-13-31-14-22/h4-8,12H,9-10,13-14H2,1-3H3,(H,24,28)(H,25,26)/t22-/m1/s1
InChIKeyLHALWUWCDPBXHR-JOCHJYFZSA-N
MW455.54 g/mol
LogP3.07
Rot. Bonds5

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

2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile (PubChem CID 136950612) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile
PubChem CID136950612
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile
SMILESCC(C)(C)S(=O)(=O)c1ccc(Nc2nn([C@]3(CC#N)CCOC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C22H25N5O4S/c1-21(2,3)32(29,30)16-6-4-15(5-7-16)25-19-18-17(8-12-24-20(18)28)27(26-19)22(9-11-23)10-13-31-14-22/h4-8,12H,9-10,13-14H2,1-3H3,(H,24,28)(H,25,26)/t22-/m1/s1
InChIKeyLHALWUWCDPBXHR-JOCHJYFZSA-N
XLogP3.07
TPSA129.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 137169286
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 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-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 136950578
2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 136950607
4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 136639205
2-[1-[3-(4-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 137288663
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-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile
CID 136950660
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile?
The IUPAC name of 2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile (CID 136950612) is 2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile?
The canonical SMILES for 2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile is CC(C)(C)S(=O)(=O)c1ccc(Nc2nn([C@]3(CC#N)CCOC3)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile?
The InChIKey is LHALWUWCDPBXHR-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-21(2,3)32(29,30)16-6-4-15(5-7-16)25-19-18-17(8-12-24-20(18)28)27(26-19)22(9-11-23)10-13-31-14-22/h4-8,12H,9-10,13-14H2,1-3H3,(H,24,28)(H,25,26)/t22-/m1/s1.
What are the key properties of 2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile?
2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile has a molecular weight of 455.54 g/mol, XLogP of 3.07, 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-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile is sourced from PubChem (CID 136950612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).