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

C21H24N4 — CID 68804120

IUPAC3-[3-(4-aminobutyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(CCCCN)c(C)nn12
InChIInChI=1S/C21H24N4/c1-3-18-10-11-20-21(17-8-6-7-16(13-17)14-23)19(9-4-5-12-22)15(2)24-25(18)20/h6-8,10-11,13H,3-5,9,12,22H2,1-2H3
InChIKeyLBXSIHMEPJMECA-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.03
Rot. Bonds6

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

3-[3-(4-aminobutyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile (PubChem CID 68804120) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[3-(4-aminobutyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(4-aminobutyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
PubChem CID68804120
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name3-[3-(4-aminobutyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(CCCCN)c(C)nn12
InChIInChI=1S/C21H24N4/c1-3-18-10-11-20-21(17-8-6-7-16(13-17)14-23)19(9-4-5-12-22)15(2)24-25(18)20/h6-8,10-11,13H,3-5,9,12,22H2,1-2H3
InChIKeyLBXSIHMEPJMECA-UHFFFAOYSA-N
XLogP4.03
TPSA67.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-aminobutyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The IUPAC name of 3-[3-(4-aminobutyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile (CID 68804120) is 3-[3-(4-aminobutyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile.
What is the SMILES notation for 3-[3-(4-aminobutyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The canonical SMILES for 3-[3-(4-aminobutyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile is CCc1ccc2c(-c3cccc(C#N)c3)c(CCCCN)c(C)nn12.
What is the InChIKey of 3-[3-(4-aminobutyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The InChIKey is LBXSIHMEPJMECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4/c1-3-18-10-11-20-21(17-8-6-7-16(13-17)14-23)19(9-4-5-12-22)15(2)24-25(18)20/h6-8,10-11,13H,3-5,9,12,22H2,1-2H3.
What are the key properties of 3-[3-(4-aminobutyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
3-[3-(4-aminobutyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile has a molecular weight of 332.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-aminobutyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile is sourced from PubChem (CID 68804120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).