4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one

C16H19ClN2O2 — CID 82445160

IUPAC4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one
SMILESCCCOc1ccc(-c2cc(CCl)c(=O)n(CC)n2)cc1
InChIInChI=1S/C16H19ClN2O2/c1-3-9-21-14-7-5-12(6-8-14)15-10-13(11-17)16(20)19(4-2)18-15/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyLVVNTXQCUVCPSI-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.46
Rot. Bonds6

About 4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one

4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one (PubChem CID 82445160) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one
PubChem CID82445160
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one
SMILESCCCOc1ccc(-c2cc(CCl)c(=O)n(CC)n2)cc1
InChIInChI=1S/C16H19ClN2O2/c1-3-9-21-14-7-5-12(6-8-14)15-10-13(11-17)16(20)19(4-2)18-15/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyLVVNTXQCUVCPSI-UHFFFAOYSA-N
XLogP3.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-6-(4-methoxyphenyl)-2-propylpyridazin-3-one
CID 82446854
4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one
CID 82444338
4-(chloromethyl)-2-methyl-6-(3-propoxyphenyl)pyridazin-3-one
CID 82444242
6-(4-chlorophenyl)-2-ethyl-4-(hydroxymethyl)pyridazin-3-one
CID 82444930
2-ethyl-3-oxo-6-(4-propan-2-yloxyphenyl)pyridazine-4-carboxylic acid
CID 82445142
5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one
CID 82446164
4-acetyl-2-methyl-6-(4-propoxyphenyl)pyridazin-3-one
CID 82444386
4-(aminomethyl)-2-ethyl-6-phenylpyridazin-3-one
CID 82444722
4-(2-hydroxypropan-2-yl)-2-methyl-6-(4-propoxyphenyl)pyridazin-3-one
CID 82444384
4-amino-6-(3-butoxyphenyl)-2-ethylpyridazin-3-one
CID 82467495
4-(hydroxymethyl)-6-(4-methoxyphenyl)-2-propylpyridazin-3-one
CID 82446847
3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid
CID 82444762

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one?
The IUPAC name of 4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one (CID 82445160) is 4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one?
The canonical SMILES for 4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one is CCCOc1ccc(-c2cc(CCl)c(=O)n(CC)n2)cc1.
What is the InChIKey of 4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one?
The InChIKey is LVVNTXQCUVCPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-3-9-21-14-7-5-12(6-8-14)15-10-13(11-17)16(20)19(4-2)18-15/h5-8,10H,3-4,9,11H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one?
4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one has a molecular weight of 306.79 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 82445160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).