3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile

C20H25N5O2 — CID 53372050

IUPAC3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC3C(=O)N(CCN4CCOCC4)N=C3C2)c1
InChIInChI=1S/C20H25N5O2/c21-13-16-2-1-3-17(12-16)14-24-5-4-18-19(15-24)22-25(20(18)26)7-6-23-8-10-27-11-9-23/h1-3,12,18H,4-11,14-15H2
InChIKeyNHGXOBLIORKJIY-UHFFFAOYSA-N
MW367.45 g/mol
LogP0.91
Rot. Bonds5

About 3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile

3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile (PubChem CID 53372050) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile
PubChem CID53372050
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC3C(=O)N(CCN4CCOCC4)N=C3C2)c1
InChIInChI=1S/C20H25N5O2/c21-13-16-2-1-3-17(12-16)14-24-5-4-18-19(15-24)22-25(20(18)26)7-6-23-8-10-27-11-9-23/h1-3,12,18H,4-11,14-15H2
InChIKeyNHGXOBLIORKJIY-UHFFFAOYSA-N
XLogP0.91
TPSA72.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile
CID 53373509
3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile
CID 53371526
N-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide
CID 53371920
3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile
CID 82178628
3-(3-morpholin-4-ylpropyl)benzonitrile
CID 86190356
1-(3-cyanophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]methanesulfonamide
CID 78862275
3-[[4-[(3R)-1-(oxan-4-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]methyl]benzonitrile
CID 97344069
3-[(3-oxomorpholin-4-yl)methyl]benzonitrile
CID 79468539
3-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 51104304
3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile
CID 154755513
2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 53371917
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile (CID 53372050) is 3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC3C(=O)N(CCN4CCOCC4)N=C3C2)c1.
What is the InChIKey of 3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile?
The InChIKey is NHGXOBLIORKJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c21-13-16-2-1-3-17(12-16)14-24-5-4-18-19(15-24)22-25(20(18)26)7-6-23-8-10-27-11-9-23/h1-3,12,18H,4-11,14-15H2.
What are the key properties of 3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile?
3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile has a molecular weight of 367.45 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 53372050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).