methyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfonylanilino)pyridazine-3-carboxylate

C19H15ClFN3O4S — CID 150899524

IUPACmethyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfonylanilino)pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H15ClFN3O4S/c1-28-19(25)18-16(22-11-6-8-12(9-7-11)29(2,26)27)10-15(23-24-18)17-13(20)4-3-5-14(17)21/h3-10H,1-2H3,(H,22,23)
InChIKeyKZSCJRFKQHKEJO-UHFFFAOYSA-N
MW435.86 g/mol
LogP3.87
Rot. Bonds5

About methyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfonylanilino)pyridazine-3-carboxylate

methyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfonylanilino)pyridazine-3-carboxylate (PubChem CID 150899524) has the molecular formula C19H15ClFN3O4S and a molecular weight of 435.86 g/mol. Its IUPAC name is methyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfonylanilino)pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfonylanilino)pyridazine-3-carboxylate
PubChem CID150899524
Molecular FormulaC19H15ClFN3O4S
Molecular Weight435.86 g/mol
Exact Mass435.05
IUPAC Namemethyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfonylanilino)pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H15ClFN3O4S/c1-28-19(25)18-16(22-11-6-8-12(9-7-11)29(2,26)27)10-15(23-24-18)17-13(20)4-3-5-14(17)21/h3-10H,1-2H3,(H,22,23)
InChIKeyKZSCJRFKQHKEJO-UHFFFAOYSA-N
XLogP3.87
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfonylanilino)pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfonylanilino)pyridazine-3-carboxylate (CID 150899524) is methyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfonylanilino)pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfonylanilino)pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfonylanilino)pyridazine-3-carboxylate is COC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfonylanilino)pyridazine-3-carboxylate?
The InChIKey is KZSCJRFKQHKEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O4S/c1-28-19(25)18-16(22-11-6-8-12(9-7-11)29(2,26)27)10-15(23-24-18)17-13(20)4-3-5-14(17)21/h3-10H,1-2H3,(H,22,23).
What are the key properties of methyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfonylanilino)pyridazine-3-carboxylate?
methyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfonylanilino)pyridazine-3-carboxylate has a molecular weight of 435.86 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfonylanilino)pyridazine-3-carboxylate is sourced from PubChem (CID 150899524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).