(2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C20H21N5O3S — CID 137217541

IUPAC(2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(Nc2nn([C@H]3CCCCC3C#N)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C20H21N5O3S/c1-29(27,28)15-8-6-14(7-9-15)23-19-18-17(10-11-22-20(18)26)25(24-19)16-5-3-2-4-13(16)12-21/h6-11,13,16H,2-5H2,1H3,(H,22,26)(H,23,24)/t13?,16-/m0/s1
InChIKeyVCOKRWKMGKNSAQ-VYIIXAMBSA-N
MW411.49 g/mol
LogP3.13
Rot. Bonds4

About (2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

(2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 137217541) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is (2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID137217541
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name(2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(Nc2nn([C@H]3CCCCC3C#N)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C20H21N5O3S/c1-29(27,28)15-8-6-14(7-9-15)23-19-18-17(10-11-22-20(18)26)25(24-19)16-5-3-2-4-13(16)12-21/h6-11,13,16H,2-5H2,1H3,(H,22,26)(H,23,24)/t13?,16-/m0/s1
InChIKeyVCOKRWKMGKNSAQ-VYIIXAMBSA-N
XLogP3.13
TPSA120.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide
CID 137029617
(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
N-tert-butyl-4-[[1-(2-cyanocyclopentyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide
CID 136639246
2-[4-oxo-3-[4-[2-(triazol-2-yl)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136644385
cis-(1S,2S)-2-[3-[4-(3-hydroxyoxetan-3-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137089723
2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136639229
3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137281944
2-[3-[4-[2-methyl-1-(triazol-1-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136639259
(2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217750

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of (2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 137217541) is (2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for (2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for (2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is CS(=O)(=O)c1ccc(Nc2nn([C@H]3CCCCC3C#N)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of (2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is VCOKRWKMGKNSAQ-VYIIXAMBSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-29(27,28)15-8-6-14(7-9-15)23-19-18-17(10-11-22-20(18)26)25(24-19)16-5-3-2-4-13(16)12-21/h6-11,13,16H,2-5H2,1H3,(H,22,26)(H,23,24)/t13?,16-/m0/s1.
What are the key properties of (2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
(2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 411.49 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 137217541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).