ethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate

C17H19ClN2O3 — CID 100785403

IUPACethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate
SMILESCCCCn1nc(-c2ccccc2Cl)cc(C(=O)OCC)c1=O
InChIInChI=1S/C17H19ClN2O3/c1-3-5-10-20-16(21)13(17(22)23-4-2)11-15(19-20)12-8-6-7-9-14(12)18/h6-9,11H,3-5,10H2,1-2H3
InChIKeyGSRMDXRUABFELW-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.54
Rot. Bonds6

About ethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate

ethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate (PubChem CID 100785403) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is ethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate
PubChem CID100785403
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Nameethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate
SMILESCCCCn1nc(-c2ccccc2Cl)cc(C(=O)OCC)c1=O
InChIInChI=1S/C17H19ClN2O3/c1-3-5-10-20-16(21)13(17(22)23-4-2)11-15(19-20)12-8-6-7-9-14(12)18/h6-9,11H,3-5,10H2,1-2H3
InChIKeyGSRMDXRUABFELW-UHFFFAOYSA-N
XLogP3.54
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-(2-chlorophenyl)-3-oxo-2-propylpyridazine-4-carboxylate
CID 100785399
ethyl 2-[(2-chlorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
CID 100785102
4-acetyl-2-butyl-6-(2,4-dimethylphenyl)pyridazin-3-one
CID 82447084
2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide
CID 82447022
6-(2-chlorophenyl)-2-methyl-3-oxopyridazine-4-carboxylic acid
CID 83588255
ethyl 2-(2-chlorophenyl)pyridine-3-carboxylate
CID 54268736
4-acetyl-6-(2-methoxyphenyl)-2-propylpyridazin-3-one
CID 82446787
ethyl 6-chloro-4-(2-chlorophenyl)pyridine-3-carboxylate
CID 87890311
ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
CID 100785113
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 6-(4-methoxyphenyl)-3-oxo-2-[(E)-3-phenylprop-2-enyl]pyridazine-4-carboxylate
CID 22452273
ethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate
CID 134116957

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate?
The IUPAC name of ethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate (CID 100785403) is ethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate is CCCCn1nc(-c2ccccc2Cl)cc(C(=O)OCC)c1=O.
What is the InChIKey of ethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate?
The InChIKey is GSRMDXRUABFELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-3-5-10-20-16(21)13(17(22)23-4-2)11-15(19-20)12-8-6-7-9-14(12)18/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of ethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate?
ethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate has a molecular weight of 334.80 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 100785403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).