5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

C22H26N2O3 — CID 68805234

IUPAC5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
SMILESCCc1ccc2c(-c3cccc(OC)c3)c(CCCCC(=O)O)c(C)nn12
InChIInChI=1S/C22H26N2O3/c1-4-17-12-13-20-22(16-8-7-9-18(14-16)27-3)19(15(2)23-24(17)20)10-5-6-11-21(25)26/h7-9,12-14H,4-6,10-11H2,1-3H3,(H,25,26)
InChIKeyXGWSLBOIKLPWBM-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.68
Rot. Bonds8

About 5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (PubChem CID 68805234) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
PubChem CID68805234
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
SMILESCCc1ccc2c(-c3cccc(OC)c3)c(CCCCC(=O)O)c(C)nn12
InChIInChI=1S/C22H26N2O3/c1-4-17-12-13-20-22(16-8-7-9-18(14-16)27-3)19(15(2)23-24(17)20)10-5-6-11-21(25)26/h7-9,12-14H,4-6,10-11H2,1-3H3,(H,25,26)
InChIKeyXGWSLBOIKLPWBM-UHFFFAOYSA-N
XLogP4.68
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.68
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 5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The IUPAC name of 5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (CID 68805234) is 5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The canonical SMILES for 5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is CCc1ccc2c(-c3cccc(OC)c3)c(CCCCC(=O)O)c(C)nn12.
What is the InChIKey of 5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The InChIKey is XGWSLBOIKLPWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-17-12-13-20-22(16-8-7-9-18(14-16)27-3)19(15(2)23-24(17)20)10-5-6-11-21(25)26/h7-9,12-14H,4-6,10-11H2,1-3H3,(H,25,26).
What are the key properties of 5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid has a molecular weight of 366.46 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is sourced from PubChem (CID 68805234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).