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

C21H23N3 — CID 68801548

IUPAC4-(3-butyl-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
SMILESCCCCc1c(C)nn2c(CC)ccc2c1-c1ccc(C#N)cc1
InChIInChI=1S/C21H23N3/c1-4-6-7-19-15(3)23-24-18(5-2)12-13-20(24)21(19)17-10-8-16(14-22)9-11-17/h8-13H,4-7H2,1-3H3
InChIKeyIZXAAPBVBWIHHP-UHFFFAOYSA-N
MW317.44 g/mol
LogP5.09
Rot. Bonds5

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

4-(3-butyl-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile (PubChem CID 68801548) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-(3-butyl-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-butyl-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
PubChem CID68801548
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name4-(3-butyl-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
SMILESCCCCc1c(C)nn2c(CC)ccc2c1-c1ccc(C#N)cc1
InChIInChI=1S/C21H23N3/c1-4-6-7-19-15(3)23-24-18(5-2)12-13-20(24)21(19)17-10-8-16(14-22)9-11-17/h8-13H,4-7H2,1-3H3
InChIKeyIZXAAPBVBWIHHP-UHFFFAOYSA-N
XLogP5.09
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-butyl-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
The IUPAC name of 4-(3-butyl-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile (CID 68801548) is 4-(3-butyl-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile.
What is the SMILES notation for 4-(3-butyl-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
The canonical SMILES for 4-(3-butyl-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile is CCCCc1c(C)nn2c(CC)ccc2c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-(3-butyl-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
The InChIKey is IZXAAPBVBWIHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c1-4-6-7-19-15(3)23-24-18(5-2)12-13-20(24)21(19)17-10-8-16(14-22)9-11-17/h8-13H,4-7H2,1-3H3.
What are the key properties of 4-(3-butyl-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
4-(3-butyl-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile has a molecular weight of 317.44 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butyl-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile is sourced from PubChem (CID 68801548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).