ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate

C15H14ClFN2O3 — CID 100785113

IUPACethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nn(Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C15H14ClFN2O3/c1-3-22-15(21)10-7-9(2)18-19(14(10)20)8-11-12(16)5-4-6-13(11)17/h4-7H,3,8H2,1-2H3
InChIKeyALNRQULZFZWAPI-UHFFFAOYSA-N
MW324.74 g/mol
LogP2.57
Rot. Bonds4

About ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate

ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate (PubChem CID 100785113) has the molecular formula C15H14ClFN2O3 and a molecular weight of 324.74 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
PubChem CID100785113
Molecular FormulaC15H14ClFN2O3
Molecular Weight324.74 g/mol
Exact Mass324.07
IUPAC Nameethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nn(Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C15H14ClFN2O3/c1-3-22-15(21)10-7-9(2)18-19(14(10)20)8-11-12(16)5-4-6-13(11)17/h4-7H,3,8H2,1-2H3
InChIKeyALNRQULZFZWAPI-UHFFFAOYSA-N
XLogP2.57
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate?
The IUPAC name of ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate (CID 100785113) is ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate?
The canonical SMILES for ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate is CCOC(=O)c1cc(C)nn(Cc2c(F)cccc2Cl)c1=O.
What is the InChIKey of ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate?
The InChIKey is ALNRQULZFZWAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3/c1-3-22-15(21)10-7-9(2)18-19(14(10)20)8-11-12(16)5-4-6-13(11)17/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate?
ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate has a molecular weight of 324.74 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 100785113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).