ethyl 5-[(2-chloro-6-fluorophenyl)methyl]-3,6-dimethyl-1,4-dihydropyridazine-4-carboxylate

C16H18ClFN2O2 — CID 10758372

IUPACethyl 5-[(2-chloro-6-fluorophenyl)methyl]-3,6-dimethyl-1,4-dihydropyridazine-4-carboxylate
SMILESCCOC(=O)C1C(C)=NNC(C)=C1Cc1c(F)cccc1Cl
InChIInChI=1S/C16H18ClFN2O2/c1-4-22-16(21)15-10(3)20-19-9(2)11(15)8-12-13(17)6-5-7-14(12)18/h5-7,15,19H,4,8H2,1-3H3
InChIKeyIDKXLIKLKPKWHC-UHFFFAOYSA-N
MW324.78 g/mol
LogP3.45
Rot. Bonds4

About ethyl 5-[(2-chloro-6-fluorophenyl)methyl]-3,6-dimethyl-1,4-dihydropyridazine-4-carboxylate

ethyl 5-[(2-chloro-6-fluorophenyl)methyl]-3,6-dimethyl-1,4-dihydropyridazine-4-carboxylate (PubChem CID 10758372) has the molecular formula C16H18ClFN2O2 and a molecular weight of 324.78 g/mol. Its IUPAC name is ethyl 5-[(2-chloro-6-fluorophenyl)methyl]-3,6-dimethyl-1,4-dihydropyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloro-6-fluorophenyl)methyl]-3,6-dimethyl-1,4-dihydropyridazine-4-carboxylate
PubChem CID10758372
Molecular FormulaC16H18ClFN2O2
Molecular Weight324.78 g/mol
Exact Mass324.10
IUPAC Nameethyl 5-[(2-chloro-6-fluorophenyl)methyl]-3,6-dimethyl-1,4-dihydropyridazine-4-carboxylate
SMILESCCOC(=O)C1C(C)=NNC(C)=C1Cc1c(F)cccc1Cl
InChIInChI=1S/C16H18ClFN2O2/c1-4-22-16(21)15-10(3)20-19-9(2)11(15)8-12-13(17)6-5-7-14(12)18/h5-7,15,19H,4,8H2,1-3H3
InChIKeyIDKXLIKLKPKWHC-UHFFFAOYSA-N
XLogP3.45
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloro-6-fluorophenyl)methyl]-3,6-dimethyl-1,4-dihydropyridazine-4-carboxylate?
The IUPAC name of ethyl 5-[(2-chloro-6-fluorophenyl)methyl]-3,6-dimethyl-1,4-dihydropyridazine-4-carboxylate (CID 10758372) is ethyl 5-[(2-chloro-6-fluorophenyl)methyl]-3,6-dimethyl-1,4-dihydropyridazine-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloro-6-fluorophenyl)methyl]-3,6-dimethyl-1,4-dihydropyridazine-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloro-6-fluorophenyl)methyl]-3,6-dimethyl-1,4-dihydropyridazine-4-carboxylate is CCOC(=O)C1C(C)=NNC(C)=C1Cc1c(F)cccc1Cl.
What is the InChIKey of ethyl 5-[(2-chloro-6-fluorophenyl)methyl]-3,6-dimethyl-1,4-dihydropyridazine-4-carboxylate?
The InChIKey is IDKXLIKLKPKWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O2/c1-4-22-16(21)15-10(3)20-19-9(2)11(15)8-12-13(17)6-5-7-14(12)18/h5-7,15,19H,4,8H2,1-3H3.
What are the key properties of ethyl 5-[(2-chloro-6-fluorophenyl)methyl]-3,6-dimethyl-1,4-dihydropyridazine-4-carboxylate?
ethyl 5-[(2-chloro-6-fluorophenyl)methyl]-3,6-dimethyl-1,4-dihydropyridazine-4-carboxylate has a molecular weight of 324.78 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloro-6-fluorophenyl)methyl]-3,6-dimethyl-1,4-dihydropyridazine-4-carboxylate is sourced from PubChem (CID 10758372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).