ethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate

C20H19N3O4S — CID 69309186

IUPACethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate
SMILESCCOC(=O)c1nn2c(CC)ccc2c(-c2cccc(C#N)c2)c1S(C)(=O)=O
InChIInChI=1S/C20H19N3O4S/c1-4-15-9-10-16-17(14-8-6-7-13(11-14)12-21)19(28(3,25)26)18(22-23(15)16)20(24)27-5-2/h6-11H,4-5H2,1-3H3
InChIKeyWWEDAKBGUOISRN-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.02
Rot. Bonds5

About ethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate

ethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate (PubChem CID 69309186) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate
PubChem CID69309186
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Nameethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate
SMILESCCOC(=O)c1nn2c(CC)ccc2c(-c2cccc(C#N)c2)c1S(C)(=O)=O
InChIInChI=1S/C20H19N3O4S/c1-4-15-9-10-16-17(14-8-6-7-13(11-14)12-21)19(28(3,25)26)18(22-23(15)16)20(24)27-5-2/h6-11H,4-5H2,1-3H3
InChIKeyWWEDAKBGUOISRN-UHFFFAOYSA-N
XLogP3.02
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate?
The IUPAC name of ethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate (CID 69309186) is ethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate?
The canonical SMILES for ethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate is CCOC(=O)c1nn2c(CC)ccc2c(-c2cccc(C#N)c2)c1S(C)(=O)=O.
What is the InChIKey of ethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate?
The InChIKey is WWEDAKBGUOISRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-4-15-9-10-16-17(14-8-6-7-13(11-14)12-21)19(28(3,25)26)18(22-23(15)16)20(24)27-5-2/h6-11H,4-5H2,1-3H3.
What are the key properties of ethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate?
ethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate is sourced from PubChem (CID 69309186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).