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

C28H29ClN2O2 — CID 68802064

IUPACethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
SMILESCCOC(=O)CCCCc1c(-c2ccccc2)nn2c(CC)ccc2c1-c1cccc(Cl)c1
InChIInChI=1S/C28H29ClN2O2/c1-3-23-17-18-25-27(21-13-10-14-22(29)19-21)24(15-8-9-16-26(32)33-4-2)28(30-31(23)25)20-11-6-5-7-12-20/h5-7,10-14,17-19H,3-4,8-9,15-16H2,1-2H3
InChIKeyGVHSPOYCRPPTLH-UHFFFAOYSA-N
MW461.01 g/mol
LogP7.16
Rot. Bonds9

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

ethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate (PubChem CID 68802064) has the molecular formula C28H29ClN2O2 and a molecular weight of 461.01 g/mol. Its IUPAC name is ethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
PubChem CID68802064
Molecular FormulaC28H29ClN2O2
Molecular Weight461.01 g/mol
Exact Mass460.19
IUPAC Nameethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
SMILESCCOC(=O)CCCCc1c(-c2ccccc2)nn2c(CC)ccc2c1-c1cccc(Cl)c1
InChIInChI=1S/C28H29ClN2O2/c1-3-23-17-18-25-27(21-13-10-14-22(29)19-21)24(15-8-9-16-26(32)33-4-2)28(30-31(23)25)20-11-6-5-7-12-20/h5-7,10-14,17-19H,3-4,8-9,15-16H2,1-2H3
InChIKeyGVHSPOYCRPPTLH-UHFFFAOYSA-N
XLogP7.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 57.16
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 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 87581063
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 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 68804401
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 5-[4-(5-chlorothiophen-2-yl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 69308090
[6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 87779223
5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 68805234
2-[[4-(3-chlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]methyl]propane-1,3-diol
CID 10383807
ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 69306996
3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
CID 69148412

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
The IUPAC name of ethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate (CID 68802064) is ethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate is CCOC(=O)CCCCc1c(-c2ccccc2)nn2c(CC)ccc2c1-c1cccc(Cl)c1.
What is the InChIKey of ethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
The InChIKey is GVHSPOYCRPPTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O2/c1-3-23-17-18-25-27(21-13-10-14-22(29)19-21)24(15-8-9-16-26(32)33-4-2)28(30-31(23)25)20-11-6-5-7-12-20/h5-7,10-14,17-19H,3-4,8-9,15-16H2,1-2H3.
What are the key properties of ethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
ethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate has a molecular weight of 461.01 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate is sourced from PubChem (CID 68802064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).