5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

C23H25N3O3 — CID 68805194

IUPAC5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(CCCCC(=O)O)c(COC)nn12
InChIInChI=1S/C23H25N3O3/c1-3-18-11-12-21-23(17-8-6-7-16(13-17)14-24)19(9-4-5-10-22(27)28)20(15-29-2)25-26(18)21/h6-8,11-13H,3-5,9-10,15H2,1-2H3,(H,27,28)
InChIKeyXKJQNTQXYMGZGP-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.38
Rot. Bonds9

About 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (PubChem CID 68805194) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
PubChem CID68805194
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(CCCCC(=O)O)c(COC)nn12
InChIInChI=1S/C23H25N3O3/c1-3-18-11-12-21-23(17-8-6-7-16(13-17)14-24)19(9-4-5-10-22(27)28)20(15-29-2)25-26(18)21/h6-8,11-13H,3-5,9-10,15H2,1-2H3,(H,27,28)
InChIKeyXKJQNTQXYMGZGP-UHFFFAOYSA-N
XLogP4.38
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 69306988
ethyl 5-[2-(bromomethyl)-4-(3-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 68802510
4-[7-ethyl-2-(methoxymethyl)-4-(5-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
CID 68802349
5-[7-ethyl-2-(methoxymethyl)-4-(3-methoxy-1,2-oxazol-5-yl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 69311639
5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 68805234
ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 68804401
3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
CID 68804247
5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(2-methylpropoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 68802019
methyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68802635
5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 69308836
3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
CID 69148412
[4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid
CID 174497157

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The IUPAC name of 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (CID 68805194) is 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The canonical SMILES for 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is CCc1ccc2c(-c3cccc(C#N)c3)c(CCCCC(=O)O)c(COC)nn12.
What is the InChIKey of 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The InChIKey is XKJQNTQXYMGZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-18-11-12-21-23(17-8-6-7-16(13-17)14-24)19(9-4-5-10-22(27)28)20(15-29-2)25-26(18)21/h6-8,11-13H,3-5,9-10,15H2,1-2H3,(H,27,28).
What are the key properties of 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid has a molecular weight of 391.47 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is sourced from PubChem (CID 68805194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).