4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one

C13H17Cl2N3O2 — CID 2585147

IUPAC4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)Cn2ncc(Cl)c(Cl)c2=O)C1
InChIInChI=1S/C13H17Cl2N3O2/c1-8-3-9(2)6-17(5-8)11(19)7-18-13(20)12(15)10(14)4-16-18/h4,8-9H,3,5-7H2,1-2H3/t8-,9+
InChIKeyPKKLYKCDEIICBR-DTORHVGOSA-N
MW318.20 g/mol
LogP2.05
Rot. Bonds2

About 4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one

4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one (PubChem CID 2585147) has the molecular formula C13H17Cl2N3O2 and a molecular weight of 318.20 g/mol. Its IUPAC name is 4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
PubChem CID2585147
Molecular FormulaC13H17Cl2N3O2
Molecular Weight318.20 g/mol
Exact Mass317.07
IUPAC Name4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)Cn2ncc(Cl)c(Cl)c2=O)C1
InChIInChI=1S/C13H17Cl2N3O2/c1-8-3-9(2)6-17(5-8)11(19)7-18-13(20)12(15)10(14)4-16-18/h4,8-9H,3,5-7H2,1-2H3/t8-,9+
InChIKeyPKKLYKCDEIICBR-DTORHVGOSA-N
XLogP2.05
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one with MolForge

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Related Compounds

3(2H)-Pyridazinone, 4,5-dichloro-2-(2-(1-piperidinyl)ethyl)-, monohydrochloride
CID 3063361
4,5-Dichloro-2-(2-piperidin-1-ylethyl)pyridazin-3-one
CID 3063362
4,5-dichloro-2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 2585151
4,5-dichloro-2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 2585156
4,5-dichloro-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 2585273
4,5-dichloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 2585276
4,5-dichloro-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 2585279
4,5-Dichloro-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 4810064
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one
CID 9492179
2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one
CID 9492180
2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one
CID 9492181
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4,5-dichloropyridazin-3-one
CID 9492182

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one (CID 2585147) is 4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one is C[C@@H]1C[C@H](C)CN(C(=O)Cn2ncc(Cl)c(Cl)c2=O)C1.
What is the InChIKey of 4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one?
The InChIKey is PKKLYKCDEIICBR-DTORHVGOSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2/c1-8-3-9(2)6-17(5-8)11(19)7-18-13(20)12(15)10(14)4-16-18/h4,8-9H,3,5-7H2,1-2H3/t8-,9+.
What are the key properties of 4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one?
4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one has a molecular weight of 318.20 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 2585147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).