ethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate

C13H10ClFN2O3 — CID 107370761

IUPACethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(F)cc(Cl)c2)ccc1=O
InChIInChI=1S/C13H10ClFN2O3/c1-2-20-13(19)12-11(18)3-4-17(16-12)10-6-8(14)5-9(15)7-10/h3-7H,2H2,1H3
InChIKeyNFPPZQIXSHRHKE-UHFFFAOYSA-N
MW296.69 g/mol
LogP2.20
Rot. Bonds3

About ethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate

ethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 107370761) has the molecular formula C13H10ClFN2O3 and a molecular weight of 296.69 g/mol. Its IUPAC name is ethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate
PubChem CID107370761
Molecular FormulaC13H10ClFN2O3
Molecular Weight296.69 g/mol
Exact Mass296.04
IUPAC Nameethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(F)cc(Cl)c2)ccc1=O
InChIInChI=1S/C13H10ClFN2O3/c1-2-20-13(19)12-11(18)3-4-17(16-12)10-6-8(14)5-9(15)7-10/h3-7H,2H2,1H3
InChIKeyNFPPZQIXSHRHKE-UHFFFAOYSA-N
XLogP2.20
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate (CID 107370761) is ethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2cc(F)cc(Cl)c2)ccc1=O.
What is the InChIKey of ethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is NFPPZQIXSHRHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3/c1-2-20-13(19)12-11(18)3-4-17(16-12)10-6-8(14)5-9(15)7-10/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate?
ethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 296.69 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 107370761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).