3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile

C22H24N6O4S — CID 136639155

IUPAC3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
SMILESN#CCC(C1CC1)n1nc(Nc2ccc(S(=O)(=O)N3CCC3)cc2)c2c(=O)[nH]cc(CO)c21
InChIInChI=1S/C22H24N6O4S/c23-9-8-18(14-2-3-14)28-20-15(13-29)12-24-22(30)19(20)21(26-28)25-16-4-6-17(7-5-16)33(31,32)27-10-1-11-27/h4-7,12,14,18,29H,1-3,8,10-11,13H2,(H,24,30)(H,25,26)
InChIKeyLBIJRMDGIKKCLS-UHFFFAOYSA-N
MW468.54 g/mol
LogP2.22
Rot. Bonds8

About 3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile

3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile (PubChem CID 136639155) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile.

Molecular Properties

Compound Name3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
PubChem CID136639155
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
SMILESN#CCC(C1CC1)n1nc(Nc2ccc(S(=O)(=O)N3CCC3)cc2)c2c(=O)[nH]cc(CO)c21
InChIInChI=1S/C22H24N6O4S/c23-9-8-18(14-2-3-14)28-20-15(13-29)12-24-22(30)19(20)21(26-28)25-16-4-6-17(7-5-16)33(31,32)27-10-1-11-27/h4-7,12,14,18,29H,1-3,8,10-11,13H2,(H,24,30)(H,25,26)
InChIKeyLBIJRMDGIKKCLS-UHFFFAOYSA-N
XLogP2.22
TPSA144.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 136639317
2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 137305859
(3S)-3-cyclopropyl-3-[3-[[(2R)-2-hydroxy-2-methyl-1,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281798
(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281721
(3S)-3-cyclopropyl-3-[3-[4-[(1S)-1-(ethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281777
3-cyclopropyl-3-[3-[[2-(2-hydroxyethylamino)quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 144713606
(3S)-3-[3-[4-[(1R)-1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
CID 137281739
3-cyclopropyl-3-[4-oxo-3-[4-[(2S)-2-(trifluoromethyl)oxolan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281771
(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281711
(3S)-3-cyclopropyl-3-[3-[(3-hydroxy-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 136638972
3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281733
3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281843

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile?
The IUPAC name of 3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile (CID 136639155) is 3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile.
What is the SMILES notation for 3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile?
The canonical SMILES for 3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile is N#CCC(C1CC1)n1nc(Nc2ccc(S(=O)(=O)N3CCC3)cc2)c2c(=O)[nH]cc(CO)c21.
What is the InChIKey of 3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile?
The InChIKey is LBIJRMDGIKKCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c23-9-8-18(14-2-3-14)28-20-15(13-29)12-24-22(30)19(20)21(26-28)25-16-4-6-17(7-5-16)33(31,32)27-10-1-11-27/h4-7,12,14,18,29H,1-3,8,10-11,13H2,(H,24,30)(H,25,26).
What are the key properties of 3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile?
3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile has a molecular weight of 468.54 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile is sourced from PubChem (CID 136639155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).