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

C20H20ClN3O2 — CID 67724071

IUPAC3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1cc(Cc2n[nH]c(=O)c(C)c2C)n(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O2/c1-11-9-16(10-17-12(2)13(3)20(26)23-22-17)24(4)18(11)19(25)14-5-7-15(21)8-6-14/h5-9H,10H2,1-4H3,(H,23,26)
InChIKeyFQOQZHHZOZPRHI-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.51
Rot. Bonds4

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

3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (PubChem CID 67724071) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
PubChem CID67724071
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1cc(Cc2n[nH]c(=O)c(C)c2C)n(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O2/c1-11-9-16(10-17-12(2)13(3)20(26)23-22-17)24(4)18(11)19(25)14-5-7-15(21)8-6-14/h5-9H,10H2,1-4H3,(H,23,26)
InChIKeyFQOQZHHZOZPRHI-UHFFFAOYSA-N
XLogP3.51
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (CID 67724071) is 3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is Cc1cc(Cc2n[nH]c(=O)c(C)c2C)n(C)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The InChIKey is FQOQZHHZOZPRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-11-9-16(10-17-12(2)13(3)20(26)23-22-17)24(4)18(11)19(25)14-5-7-15(21)8-6-14/h5-9H,10H2,1-4H3,(H,23,26).
What are the key properties of 3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one has a molecular weight of 369.85 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 67724071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).