4-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile

C18H17N3O2S — CID 10427310

IUPAC4-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
SMILESCCc1ccc2c(-c3ccc(C#N)cc3)c(S(C)(=O)=O)c(C)nn12
InChIInChI=1S/C18H17N3O2S/c1-4-15-9-10-16-17(14-7-5-13(11-19)6-8-14)18(24(3,22)23)12(2)20-21(15)16/h5-10H,4H2,1-3H3
InChIKeySTIISBYCHHFUJB-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.15
Rot. Bonds3

About 4-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile

4-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile (PubChem CID 10427310) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
PubChem CID10427310
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name4-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
SMILESCCc1ccc2c(-c3ccc(C#N)cc3)c(S(C)(=O)=O)c(C)nn12
InChIInChI=1S/C18H17N3O2S/c1-4-15-9-10-16-17(14-7-5-13(11-19)6-8-14)18(24(3,22)23)12(2)20-21(15)16/h5-10H,4H2,1-3H3
InChIKeySTIISBYCHHFUJB-UHFFFAOYSA-N
XLogP3.15
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
The IUPAC name of 4-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile (CID 10427310) is 4-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile.
What is the SMILES notation for 4-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
The canonical SMILES for 4-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile is CCc1ccc2c(-c3ccc(C#N)cc3)c(S(C)(=O)=O)c(C)nn12.
What is the InChIKey of 4-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
The InChIKey is STIISBYCHHFUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-4-15-9-10-16-17(14-7-5-13(11-19)6-8-14)18(24(3,22)23)12(2)20-21(15)16/h5-10H,4H2,1-3H3.
What are the key properties of 4-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
4-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile has a molecular weight of 339.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-ethyl-2-methyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile is sourced from PubChem (CID 10427310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).