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

C21H25ClN2O2S — CID 69308090

IUPACethyl 5-[4-(5-chlorothiophen-2-yl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
SMILESCCOC(=O)CCCCc1c(C)nn2c(CC)ccc2c1-c1ccc(Cl)s1
InChIInChI=1S/C21H25ClN2O2S/c1-4-15-10-11-17-21(18-12-13-19(22)27-18)16(14(3)23-24(15)17)8-6-7-9-20(25)26-5-2/h10-13H,4-9H2,1-3H3
InChIKeyZHSPYPLIHUKIAF-UHFFFAOYSA-N
MW404.96 g/mol
LogP5.86
Rot. Bonds8

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

ethyl 5-[4-(5-chlorothiophen-2-yl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate (PubChem CID 69308090) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is ethyl 5-[4-(5-chlorothiophen-2-yl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(5-chlorothiophen-2-yl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
PubChem CID69308090
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Nameethyl 5-[4-(5-chlorothiophen-2-yl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
SMILESCCOC(=O)CCCCc1c(C)nn2c(CC)ccc2c1-c1ccc(Cl)s1
InChIInChI=1S/C21H25ClN2O2S/c1-4-15-10-11-17-21(18-12-13-19(22)27-18)16(14(3)23-24(15)17)8-6-7-9-20(25)26-5-2/h10-13H,4-9H2,1-3H3
InChIKeyZHSPYPLIHUKIAF-UHFFFAOYSA-N
XLogP5.86
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.96
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate
CID 69307001
ethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 68802064
ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 87778969
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-(bromomethyl)-4-(3-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 68802510
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
ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate
CID 60862670
ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 68804401

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(5-chlorothiophen-2-yl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
The IUPAC name of ethyl 5-[4-(5-chlorothiophen-2-yl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate (CID 69308090) is ethyl 5-[4-(5-chlorothiophen-2-yl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-(5-chlorothiophen-2-yl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-(5-chlorothiophen-2-yl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate is CCOC(=O)CCCCc1c(C)nn2c(CC)ccc2c1-c1ccc(Cl)s1.
What is the InChIKey of ethyl 5-[4-(5-chlorothiophen-2-yl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
The InChIKey is ZHSPYPLIHUKIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-4-15-10-11-17-21(18-12-13-19(22)27-18)16(14(3)23-24(15)17)8-6-7-9-20(25)26-5-2/h10-13H,4-9H2,1-3H3.
What are the key properties of ethyl 5-[4-(5-chlorothiophen-2-yl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
ethyl 5-[4-(5-chlorothiophen-2-yl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate has a molecular weight of 404.96 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(5-chlorothiophen-2-yl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate is sourced from PubChem (CID 69308090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).