2-(2,4-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine

C22H28N2 — CID 24758072

IUPAC2-(2,4-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(C)cc3C)c(C)cc12
InChIInChI=1S/C22H28N2/c1-7-18(8-2)20-13-17(6)24-21(20)12-16(5)22(23-24)19-10-9-14(3)11-15(19)4/h9-13,18H,7-8H2,1-6H3
InChIKeySEIYKFXOMGQXBH-UHFFFAOYSA-N
MW320.48 g/mol
LogP6.14
Rot. Bonds4

About 2-(2,4-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine

2-(2,4-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine (PubChem CID 24758072) has the molecular formula C22H28N2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine
PubChem CID24758072
Molecular FormulaC22H28N2
Molecular Weight320.48 g/mol
Exact Mass320.23
IUPAC Name2-(2,4-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(C)cc3C)c(C)cc12
InChIInChI=1S/C22H28N2/c1-7-18(8-2)20-13-17(6)24-21(20)12-16(5)22(23-24)19-10-9-14(3)11-15(19)4/h9-13,18H,7-8H2,1-6H3
InChIKeySEIYKFXOMGQXBH-UHFFFAOYSA-N
XLogP6.14
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine?
The IUPAC name of 2-(2,4-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine (CID 24758072) is 2-(2,4-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine?
The canonical SMILES for 2-(2,4-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine is CCC(CC)c1cc(C)n2nc(-c3ccc(C)cc3C)c(C)cc12.
What is the InChIKey of 2-(2,4-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine?
The InChIKey is SEIYKFXOMGQXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2/c1-7-18(8-2)20-13-17(6)24-21(20)12-16(5)22(23-24)19-10-9-14(3)11-15(19)4/h9-13,18H,7-8H2,1-6H3.
What are the key properties of 2-(2,4-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine?
2-(2,4-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine has a molecular weight of 320.48 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine is sourced from PubChem (CID 24758072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).