5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one

C21H23N7O2 — CID 129323859

IUPAC5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1
InChIInChI=1S/C21H23N7O2/c29-20-12-18(25-10-5-11-25)13-22-27(20)17-8-4-9-26(15-17)21(30)19-14-23-28(24-19)16-6-2-1-3-7-16/h1-3,6-7,12-14,17H,4-5,8-11,15H2/t17-/m0/s1
InChIKeyGAHHEOIKEHWFGJ-KRWDZBQOSA-N
MW405.46 g/mol
LogP1.51
Rot. Bonds4

About 5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one

5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one (PubChem CID 129323859) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one.

Molecular Properties

Compound Name5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one
PubChem CID129323859
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1
InChIInChI=1S/C21H23N7O2/c29-20-12-18(25-10-5-11-25)13-22-27(20)17-8-4-9-26(15-17)21(30)19-14-23-28(24-19)16-6-2-1-3-7-16/h1-3,6-7,12-14,17H,4-5,8-11,15H2/t17-/m0/s1
InChIKeyGAHHEOIKEHWFGJ-KRWDZBQOSA-N
XLogP1.51
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(azetidin-1-yl)-2-[(3S)-1-(5-bromopyridine-2-carbonyl)piperidin-3-yl]pyridazin-3-one
CID 129324991
2-[3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 128974403
2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 129323756
5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one
CID 129324152
[(3S)-3-imidazol-1-ylpiperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 95323916
1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63006198
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
[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 119103853
(2-phenyltriazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995171
[(3R)-3-aminopyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119412778
3-[1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159881

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one?
The IUPAC name of 5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one (CID 129323859) is 5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one.
What is the SMILES notation for 5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one?
The canonical SMILES for 5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one is O=C(c1cnn(-c2ccccc2)n1)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1.
What is the InChIKey of 5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one?
The InChIKey is GAHHEOIKEHWFGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N7O2/c29-20-12-18(25-10-5-11-25)13-22-27(20)17-8-4-9-26(15-17)21(30)19-14-23-28(24-19)16-6-2-1-3-7-16/h1-3,6-7,12-14,17H,4-5,8-11,15H2/t17-/m0/s1.
What are the key properties of 5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one?
5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one has a molecular weight of 405.46 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one is sourced from PubChem (CID 129323859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).