ethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate

C17H18Cl2FN3O3 — CID 59231681

IUPACethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate
SMILESCCOC(=O)c1cc(OC(C)c2c(Cl)ccc(F)c2Cl)c(N(C)C)nn1
InChIInChI=1S/C17H18Cl2FN3O3/c1-5-25-17(24)12-8-13(16(22-21-12)23(3)4)26-9(2)14-10(18)6-7-11(20)15(14)19/h6-9H,5H2,1-4H3
InChIKeyMJLIGRWMFHDMFU-UHFFFAOYSA-N
MW402.25 g/mol
LogP4.31
Rot. Bonds6

About ethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate

ethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate (PubChem CID 59231681) has the molecular formula C17H18Cl2FN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is ethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate
PubChem CID59231681
Molecular FormulaC17H18Cl2FN3O3
Molecular Weight402.25 g/mol
Exact Mass401.07
IUPAC Nameethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate
SMILESCCOC(=O)c1cc(OC(C)c2c(Cl)ccc(F)c2Cl)c(N(C)C)nn1
InChIInChI=1S/C17H18Cl2FN3O3/c1-5-25-17(24)12-8-13(16(22-21-12)23(3)4)26-9(2)14-10(18)6-7-11(20)15(14)19/h6-9H,5H2,1-4H3
InChIKeyMJLIGRWMFHDMFU-UHFFFAOYSA-N
XLogP4.31
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate?
The IUPAC name of ethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate (CID 59231681) is ethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate?
The canonical SMILES for ethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate is CCOC(=O)c1cc(OC(C)c2c(Cl)ccc(F)c2Cl)c(N(C)C)nn1.
What is the InChIKey of ethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate?
The InChIKey is MJLIGRWMFHDMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FN3O3/c1-5-25-17(24)12-8-13(16(22-21-12)23(3)4)26-9(2)14-10(18)6-7-11(20)15(14)19/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate?
ethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate has a molecular weight of 402.25 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate is sourced from PubChem (CID 59231681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).