6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one

C20H19N5OS — CID 170983353

IUPAC6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCc1c2cnn(-c3nccs3)c(=O)c2c(C)n1-c1cccc(N2CCC2)c1
InChIInChI=1S/C20H19N5OS/c1-13-17-12-22-25(20-21-7-10-27-20)19(26)18(17)14(2)24(13)16-6-3-5-15(11-16)23-8-4-9-23/h3,5-7,10-12H,4,8-9H2,1-2H3
InChIKeyXODCLRKMYXEISG-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.46
Rot. Bonds3

About 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one

6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 170983353) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID170983353
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCc1c2cnn(-c3nccs3)c(=O)c2c(C)n1-c1cccc(N2CCC2)c1
InChIInChI=1S/C20H19N5OS/c1-13-17-12-22-25(20-21-7-10-27-20)19(26)18(17)14(2)24(13)16-6-3-5-15(11-16)23-8-4-9-23/h3,5-7,10-12H,4,8-9H2,1-2H3
InChIKeyXODCLRKMYXEISG-UHFFFAOYSA-N
XLogP3.46
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one
CID 166126516
5,7-dimethyl-6-(3-piperidin-1-ylphenyl)-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one
CID 170983335
6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one
CID 170983312
3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide
CID 170983231
6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile
CID 170983330
6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
CID 166126756
6-[3-(dimethylamino)phenyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 170983303
5,7-dimethyl-3-phenyl-6-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one
CID 166126765
3-(5-tert-butyl-2-pyridinyl)-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
CID 170983355
6-(3-methoxyphenyl)-3-(6-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
CID 170983377
3-methyl-5-(1,3-thiazol-2-yl)-[1,2]thiazolo[4,5-d]pyridazin-4-one
CID 167852082
3-(2,3-dihydropyridin-6-yl)-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
CID 166126762

Frequently Asked Questions

What is the IUPAC name of 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one (CID 170983353) is 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one is Cc1c2cnn(-c3nccs3)c(=O)c2c(C)n1-c1cccc(N2CCC2)c1.
What is the InChIKey of 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is XODCLRKMYXEISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-13-17-12-22-25(20-21-7-10-27-20)19(26)18(17)14(2)24(13)16-6-3-5-15(11-16)23-8-4-9-23/h3,5-7,10-12H,4,8-9H2,1-2H3.
What are the key properties of 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one?
6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 377.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 170983353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).