3-[3-(4-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoyl chloride

C15H15ClN2O3 — CID 82446122

IUPAC3-[3-(4-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoyl chloride
SMILESCCOc1ccc(-c2cc(CCC(=O)Cl)c(=O)[nH]n2)cc1
InChIInChI=1S/C15H15ClN2O3/c1-2-21-12-6-3-10(4-7-12)13-9-11(5-8-14(16)19)15(20)18-17-13/h3-4,6-7,9H,2,5,8H2,1H3,(H,18,20)
InChIKeySGDIPJDQFYXKNN-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.53
Rot. Bonds6

About 3-[3-(4-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoyl chloride

3-[3-(4-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoyl chloride (PubChem CID 82446122) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoyl chloride.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoyl chloride
PubChem CID82446122
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name3-[3-(4-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoyl chloride
SMILESCCOc1ccc(-c2cc(CCC(=O)Cl)c(=O)[nH]n2)cc1
InChIInChI=1S/C15H15ClN2O3/c1-2-21-12-6-3-10(4-7-12)13-9-11(5-8-14(16)19)15(20)18-17-13/h3-4,6-7,9H,2,5,8H2,1H3,(H,18,20)
InChIKeySGDIPJDQFYXKNN-UHFFFAOYSA-N
XLogP2.53
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoic acid
CID 82445963
5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one
CID 82446164
ethyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 75357938
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513
3-(3-ethoxyphenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445938
5-(methylaminomethyl)-3-[4-(2-methylpropoxy)phenyl]-1H-pyridazin-6-one
CID 82446197
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 20918168
5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one
CID 82445487
2-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]acetic acid
CID 82295661
5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one
CID 82467525
azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20918147
N-[(4-ethoxyphenyl)methyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 71825312

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoyl chloride?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoyl chloride (CID 82446122) is 3-[3-(4-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoyl chloride.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoyl chloride?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoyl chloride is CCOc1ccc(-c2cc(CCC(=O)Cl)c(=O)[nH]n2)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoyl chloride?
The InChIKey is SGDIPJDQFYXKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-2-21-12-6-3-10(4-7-12)13-9-11(5-8-14(16)19)15(20)18-17-13/h3-4,6-7,9H,2,5,8H2,1H3,(H,18,20).
What are the key properties of 3-[3-(4-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoyl chloride?
3-[3-(4-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoyl chloride has a molecular weight of 306.75 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoyl chloride is sourced from PubChem (CID 82446122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).