2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one

C22H21N3O3S — CID 92595281

IUPAC2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCOc1ccc(C2(C(=O)N3CC(n4nc(-c5cccs5)ccc4=O)C3)CC2)cc1
InChIInChI=1S/C22H21N3O3S/c1-28-17-6-4-15(5-7-17)22(10-11-22)21(27)24-13-16(14-24)25-20(26)9-8-18(23-25)19-3-2-12-29-19/h2-9,12,16H,10-11,13-14H2,1H3
InChIKeyOUHJINBJQMRTEA-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.10
Rot. Bonds5

About 2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one

2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 92595281) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID92595281
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCOc1ccc(C2(C(=O)N3CC(n4nc(-c5cccs5)ccc4=O)C3)CC2)cc1
InChIInChI=1S/C22H21N3O3S/c1-28-17-6-4-15(5-7-17)22(10-11-22)21(27)24-13-16(14-24)25-20(26)9-8-18(23-25)19-3-2-12-29-19/h2-9,12,16H,10-11,13-14H2,1H3
InChIKeyOUHJINBJQMRTEA-UHFFFAOYSA-N
XLogP3.10
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one with MolForge

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Related Compounds

2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
CID 110214070
[1-(4-methoxyphenyl)cyclopropyl]-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 110106781
2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-6-thiophen-2-ylpyridazin-3-one
CID 16671052
2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
CID 95797616
2-[1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
CID 110214063
2-piperidin-4-yl-6-thiophen-2-ylpyridazin-3-one;hydrochloride
CID 6460999
2-[(3R)-1-(2-fluorobenzoyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
CID 95797622
2-[(3S)-1-(3-indazol-1-ylpropanoyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
CID 95797607
methyl 2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetate
CID 51043067
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide
CID 121049951
[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 156610769
[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 99876809

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one (CID 92595281) is 2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one is COc1ccc(C2(C(=O)N3CC(n4nc(-c5cccs5)ccc4=O)C3)CC2)cc1.
What is the InChIKey of 2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is OUHJINBJQMRTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-28-17-6-4-15(5-7-17)22(10-11-22)21(27)24-13-16(14-24)25-20(26)9-8-18(23-25)19-3-2-12-29-19/h2-9,12,16H,10-11,13-14H2,1H3.
What are the key properties of 2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 407.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 92595281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).