2-cyclopentyl-4-[6-(3-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]benzoic acid

C26H24N2O2 — CID 166128290

IUPAC2-cyclopentyl-4-[6-(3-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]benzoic acid
SMILESCc1cccc(-c2cc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ccnn3c2)c1
InChIInChI=1S/C26H24N2O2/c1-17-5-4-8-19(13-17)21-15-25-22(11-12-27-28(25)16-21)20-9-10-23(26(29)30)24(14-20)18-6-2-3-7-18/h4-5,8-16,18H,2-3,6-7H2,1H3,(H,29,30)
InChIKeyAXYMHMSWFXGBOL-UHFFFAOYSA-N
MW396.49 g/mol
LogP6.33
Rot. Bonds4

About 2-cyclopentyl-4-[6-(3-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]benzoic acid

2-cyclopentyl-4-[6-(3-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]benzoic acid (PubChem CID 166128290) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-cyclopentyl-4-[6-(3-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-cyclopentyl-4-[6-(3-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]benzoic acid
PubChem CID166128290
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name2-cyclopentyl-4-[6-(3-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]benzoic acid
SMILESCc1cccc(-c2cc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ccnn3c2)c1
InChIInChI=1S/C26H24N2O2/c1-17-5-4-8-19(13-17)21-15-25-22(11-12-27-28(25)16-21)20-9-10-23(26(29)30)24(14-20)18-6-2-3-7-18/h4-5,8-16,18H,2-3,6-7H2,1H3,(H,29,30)
InChIKeyAXYMHMSWFXGBOL-UHFFFAOYSA-N
XLogP6.33
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-[6-(3-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]benzoic acid?
The IUPAC name of 2-cyclopentyl-4-[6-(3-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]benzoic acid (CID 166128290) is 2-cyclopentyl-4-[6-(3-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]benzoic acid.
What is the SMILES notation for 2-cyclopentyl-4-[6-(3-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]benzoic acid?
The canonical SMILES for 2-cyclopentyl-4-[6-(3-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]benzoic acid is Cc1cccc(-c2cc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ccnn3c2)c1.
What is the InChIKey of 2-cyclopentyl-4-[6-(3-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]benzoic acid?
The InChIKey is AXYMHMSWFXGBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-17-5-4-8-19(13-17)21-15-25-22(11-12-27-28(25)16-21)20-9-10-23(26(29)30)24(14-20)18-6-2-3-7-18/h4-5,8-16,18H,2-3,6-7H2,1H3,(H,29,30).
What are the key properties of 2-cyclopentyl-4-[6-(3-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]benzoic acid?
2-cyclopentyl-4-[6-(3-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]benzoic acid has a molecular weight of 396.49 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-[6-(3-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]benzoic acid is sourced from PubChem (CID 166128290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).