4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one

C21H21Cl2N3O2 — CID 8862868

IUPAC4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one
SMILESCc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C21H21Cl2N3O2/c1-12(2)15-5-7-16(8-6-15)26-13(3)9-17(14(26)4)19(27)11-25-21(28)20(23)18(22)10-24-25/h5-10,12H,11H2,1-4H3
InChIKeyDNYQASVYRAMFQQ-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.96
Rot. Bonds5

About 4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one

4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one (PubChem CID 8862868) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one
PubChem CID8862868
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Name4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one
SMILESCc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C21H21Cl2N3O2/c1-12(2)15-5-7-16(8-6-15)26-13(3)9-17(14(26)4)19(27)11-25-21(28)20(23)18(22)10-24-25/h5-10,12H,11H2,1-4H3
InChIKeyDNYQASVYRAMFQQ-UHFFFAOYSA-N
XLogP4.96
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 16531577
4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one
CID 8861949
4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one
CID 8861978
3-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 22830883
4,5-dichloro-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridazin-3-one
CID 166162766
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone
CID 18280705
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7844572
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-propan-2-ylacetamide
CID 115573232
4,5-dichloro-2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 7628617
[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776708
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2585112
4,5-dichloro-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 7419620

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one (CID 8862868) is 4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one is Cc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1-c1ccc(C(C)C)cc1.
What is the InChIKey of 4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one?
The InChIKey is DNYQASVYRAMFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-12(2)15-5-7-16(8-6-15)26-13(3)9-17(14(26)4)19(27)11-25-21(28)20(23)18(22)10-24-25/h5-10,12H,11H2,1-4H3.
What are the key properties of 4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one?
4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one has a molecular weight of 418.32 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 8862868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).