6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one

C20H19Cl2N3O2 — CID 67722309

IUPAC6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one
SMILESCc1cc(Cc2ccc(=O)n(CCCl)n2)n(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2N3O2/c1-13-11-17(12-16-7-8-18(26)25(23-16)10-9-21)24(2)19(13)20(27)14-3-5-15(22)6-4-14/h3-8,11H,9-10,12H2,1-2H3
InChIKeyMBBGVVMYBTXNPU-UHFFFAOYSA-N
MW404.30 g/mol
LogP3.60
Rot. Bonds6

About 6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one

6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one (PubChem CID 67722309) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is 6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one
PubChem CID67722309
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Name6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one
SMILESCc1cc(Cc2ccc(=O)n(CCCl)n2)n(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2N3O2/c1-13-11-17(12-16-7-8-18(26)25(23-16)10-9-21)24(2)19(13)20(27)14-3-5-15(22)6-4-14/h3-8,11H,9-10,12H2,1-2H3
InChIKeyMBBGVVMYBTXNPU-UHFFFAOYSA-N
XLogP3.60
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one?
The IUPAC name of 6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one (CID 67722309) is 6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one.
What is the SMILES notation for 6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one?
The canonical SMILES for 6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one is Cc1cc(Cc2ccc(=O)n(CCCl)n2)n(C)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one?
The InChIKey is MBBGVVMYBTXNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c1-13-11-17(12-16-7-8-18(26)25(23-16)10-9-21)24(2)19(13)20(27)14-3-5-15(22)6-4-14/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one?
6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one has a molecular weight of 404.30 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one is sourced from PubChem (CID 67722309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).