2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile

C20H21N5O2 — CID 129323756

IUPAC2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1
InChIInChI=1S/C20H21N5O2/c21-12-15-5-1-2-7-18(15)20(27)24-8-3-6-16(14-24)25-19(26)11-17(13-22-25)23-9-4-10-23/h1-2,5,7,11,13,16H,3-4,6,8-10,14H2/t16-/m0/s1
InChIKeyDWWFMUFOHJMTCY-INIZCTEOSA-N
MW363.42 g/mol
LogP1.80
Rot. Bonds3

About 2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile

2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile (PubChem CID 129323756) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile
PubChem CID129323756
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1
InChIInChI=1S/C20H21N5O2/c21-12-15-5-1-2-7-18(15)20(27)24-8-3-6-16(14-24)25-19(26)11-17(13-22-25)23-9-4-10-23/h1-2,5,7,11,13,16H,3-4,6,8-10,14H2/t16-/m0/s1
InChIKeyDWWFMUFOHJMTCY-INIZCTEOSA-N
XLogP1.80
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 128974403
5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one
CID 129324152
5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one
CID 129323859
5-(azetidin-1-yl)-2-[(3S)-1-(5-bromopyridine-2-carbonyl)piperidin-3-yl]pyridazin-3-one
CID 129324991
5-(azetidin-1-yl)-2-[1-(2-indazol-1-ylacetyl)piperidin-3-yl]pyridazin-3-one
CID 128974471
5-(azetidin-1-yl)-2-[(3S)-1-(2-indazol-1-ylacetyl)piperidin-3-yl]pyridazin-3-one
CID 129325110
2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 128987682
2-[(3R)-1-(4-chloro-3-methylbenzoyl)piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 129324382
5-(azetidin-1-yl)-2-[1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]pyridazin-3-one
CID 128970455
2-fluoro-5-[[(3S)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 129324400
2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 129324399
2-[(3R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 129325104

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile (CID 129323756) is 2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile is N#Cc1ccccc1C(=O)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1.
What is the InChIKey of 2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is DWWFMUFOHJMTCY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N5O2/c21-12-15-5-1-2-7-18(15)20(27)24-8-3-6-16(14-24)25-19(26)11-17(13-22-25)23-9-4-10-23/h1-2,5,7,11,13,16H,3-4,6,8-10,14H2/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile?
2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 363.42 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 129323756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).