ethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate

C26H31N3O3 — CID 68804140

IUPACethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
SMILESCCOCc1nn2c(CC)ccc2c(-c2cccc(C#N)c2)c1CCCCC(=O)OCC
InChIInChI=1S/C26H31N3O3/c1-4-21-14-15-24-26(20-11-9-10-19(16-20)17-27)22(12-7-8-13-25(30)32-6-3)23(18-31-5-2)28-29(21)24/h9-11,14-16H,4-8,12-13,18H2,1-3H3
InChIKeyGTHUZBTZKIOCQH-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.25
Rot. Bonds11

About ethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate

ethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate (PubChem CID 68804140) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
PubChem CID68804140
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Nameethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
SMILESCCOCc1nn2c(CC)ccc2c(-c2cccc(C#N)c2)c1CCCCC(=O)OCC
InChIInChI=1S/C26H31N3O3/c1-4-21-14-15-24-26(20-11-9-10-19(16-20)17-27)22(12-7-8-13-25(30)32-6-3)23(18-31-5-2)28-29(21)24/h9-11,14-16H,4-8,12-13,18H2,1-3H3
InChIKeyGTHUZBTZKIOCQH-UHFFFAOYSA-N
XLogP5.25
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
The IUPAC name of ethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate (CID 68804140) is ethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate is CCOCc1nn2c(CC)ccc2c(-c2cccc(C#N)c2)c1CCCCC(=O)OCC.
What is the InChIKey of ethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
The InChIKey is GTHUZBTZKIOCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-4-21-14-15-24-26(20-11-9-10-19(16-20)17-27)22(12-7-8-13-25(30)32-6-3)23(18-31-5-2)28-29(21)24/h9-11,14-16H,4-8,12-13,18H2,1-3H3.
What are the key properties of ethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
ethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate has a molecular weight of 433.55 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(3-cyanophenyl)-2-(ethoxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate is sourced from PubChem (CID 68804140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).