2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one

C22H21ClN4O3 — CID 139027819

IUPAC2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one
SMILESCc1cc(OCC(=O)N2CC(n3nc(-c4ccncc4)ccc3=O)C2)cc(C)c1Cl
InChIInChI=1S/C22H21ClN4O3/c1-14-9-18(10-15(2)22(14)23)30-13-21(29)26-11-17(12-26)27-20(28)4-3-19(25-27)16-5-7-24-8-6-16/h3-10,17H,11-13H2,1-2H3
InChIKeyWLUJJRQYBDFQBZ-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.04
Rot. Bonds5

About 2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one

2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one (PubChem CID 139027819) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one
PubChem CID139027819
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one
SMILESCc1cc(OCC(=O)N2CC(n3nc(-c4ccncc4)ccc3=O)C2)cc(C)c1Cl
InChIInChI=1S/C22H21ClN4O3/c1-14-9-18(10-15(2)22(14)23)30-13-21(29)26-11-17(12-26)27-20(28)4-3-19(25-27)16-5-7-24-8-6-16/h3-10,17H,11-13H2,1-2H3
InChIKeyWLUJJRQYBDFQBZ-UHFFFAOYSA-N
XLogP3.04
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one with MolForge

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
2-(1-butanoylazetidin-3-yl)-6-phenylpyridazin-3-one
CID 92586204
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39405856
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 108754234
6-(4-chlorophenyl)-2-[1-(1H-pyrazole-5-carbonyl)azetidin-3-yl]pyridazin-3-one
CID 139027620
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 94870315
2-chloro-N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108565024
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
CID 17018407
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
2-(3,5-dimethylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9048338

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one?
The IUPAC name of 2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one (CID 139027819) is 2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one.
What is the SMILES notation for 2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one?
The canonical SMILES for 2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one is Cc1cc(OCC(=O)N2CC(n3nc(-c4ccncc4)ccc3=O)C2)cc(C)c1Cl.
What is the InChIKey of 2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one?
The InChIKey is WLUJJRQYBDFQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-14-9-18(10-15(2)22(14)23)30-13-21(29)26-11-17(12-26)27-20(28)4-3-19(25-27)16-5-7-24-8-6-16/h3-10,17H,11-13H2,1-2H3.
What are the key properties of 2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one?
2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one has a molecular weight of 424.89 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one is sourced from PubChem (CID 139027819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).