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

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Related Compounds

ethyl 2-[(2-chlorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
CID 100785102
ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate
CID 9464680
ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 79970020
ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate
CID 100752742
ethyl 2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 2767597
ethyl 6-(2-chlorophenyl)-3-oxo-2-propylpyridazine-4-carboxylate
CID 100785399
ethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate
CID 69315121
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120
ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate
CID 142879522
2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid
CID 22562272
ethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate
CID 100785403
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525787

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).