ethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate

C23H28N2O2 — CID 69307001

IUPACethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate
SMILESCCOC(=O)CCCCc1c(C)nn2c(CC)ccc2c1-c1ccccc1
InChIInChI=1S/C23H28N2O2/c1-4-19-15-16-21-23(18-11-7-6-8-12-18)20(17(3)24-25(19)21)13-9-10-14-22(26)27-5-2/h6-8,11-12,15-16H,4-5,9-10,13-14H2,1-3H3
InChIKeyGQDOIWUIGBZGQM-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.15
Rot. Bonds8

About ethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate

ethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate (PubChem CID 69307001) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate
PubChem CID69307001
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Nameethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate
SMILESCCOC(=O)CCCCc1c(C)nn2c(CC)ccc2c1-c1ccccc1
InChIInChI=1S/C23H28N2O2/c1-4-19-15-16-21-23(18-11-7-6-8-12-18)20(17(3)24-25(19)21)13-9-10-14-22(26)27-5-2/h6-8,11-12,15-16H,4-5,9-10,13-14H2,1-3H3
InChIKeyGQDOIWUIGBZGQM-UHFFFAOYSA-N
XLogP5.15
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[4-(3,5-dichlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 69311551
ethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 68802064
ethyl 5-[4-(5-chlorothiophen-2-yl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 69308090
5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 68805234
ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 87581063
ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 87778969
ethyl 5-[2-(bromomethyl)-4-(3-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 68802510
ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 68804401
5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 69308836
ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 69306996
ethyl 4-[2-(acetyloxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68802736
ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68804183

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate?
The IUPAC name of ethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate (CID 69307001) is ethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate.
What is the SMILES notation for ethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate?
The canonical SMILES for ethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate is CCOC(=O)CCCCc1c(C)nn2c(CC)ccc2c1-c1ccccc1.
What is the InChIKey of ethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate?
The InChIKey is GQDOIWUIGBZGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-4-19-15-16-21-23(18-11-7-6-8-12-18)20(17(3)24-25(19)21)13-9-10-14-22(26)27-5-2/h6-8,11-12,15-16H,4-5,9-10,13-14H2,1-3H3.
What are the key properties of ethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate?
ethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate has a molecular weight of 364.49 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate is sourced from PubChem (CID 69307001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).