2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile

C19H23N5O — CID 143251522

IUPAC2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)N2CCCN2C=C1N1CCCCC1
InChIInChI=1S/C19H23N5O/c20-13-16-7-2-3-8-17(16)14-23-18(21-9-4-1-5-10-21)15-22-11-6-12-24(22)19(23)25/h2-3,7-8,15H,1,4-6,9-12,14H2
InChIKeyOCZXUPIYESWWGE-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.70
Rot. Bonds3

About 2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile

2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile (PubChem CID 143251522) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile
PubChem CID143251522
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)N2CCCN2C=C1N1CCCCC1
InChIInChI=1S/C19H23N5O/c20-13-16-7-2-3-8-17(16)14-23-18(21-9-4-1-5-10-21)15-22-11-6-12-24(22)19(23)25/h2-3,7-8,15H,1,4-6,9-12,14H2
InChIKeyOCZXUPIYESWWGE-UHFFFAOYSA-N
XLogP2.70
TPSA53.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile
CID 162028929
2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile
CID 143251511
2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile
CID 143251525
ethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile
CID 143251518
2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile
CID 66856510
2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile
CID 43165255
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile
CID 67122501
2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile
CID 118182749
2-[(7-oxo-5-piperidin-1-ylpyrazolo[1,5-c]pyrimidin-6-yl)methyl]benzonitrile
CID 143251504
2-[(3-methyl-2-oxo-7-piperidin-1-ylimidazo[4,5-b]pyridin-1-yl)methyl]benzonitrile
CID 123666107

Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile?
The IUPAC name of 2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile (CID 143251522) is 2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)N2CCCN2C=C1N1CCCCC1.
What is the InChIKey of 2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile?
The InChIKey is OCZXUPIYESWWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c20-13-16-7-2-3-8-17(16)14-23-18(21-9-4-1-5-10-21)15-22-11-6-12-24(22)19(23)25/h2-3,7-8,15H,1,4-6,9-12,14H2.
What are the key properties of 2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile?
2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile has a molecular weight of 337.43 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 143251522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).