ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate

C27H25N3O2 — CID 68804401

IUPACethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate
SMILESCCOC(=O)CCc1c(-c2ccccc2)nn2c(CC)ccc2c1-c1cccc(C#N)c1
InChIInChI=1S/C27H25N3O2/c1-3-22-13-15-24-26(21-12-8-9-19(17-21)18-28)23(14-16-25(31)32-4-2)27(29-30(22)24)20-10-6-5-7-11-20/h5-13,15,17H,3-4,14,16H2,1-2H3
InChIKeyWTIMBYVZSMEMQW-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.60
Rot. Bonds7

About ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate

ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate (PubChem CID 68804401) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate
PubChem CID68804401
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Nameethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate
SMILESCCOC(=O)CCc1c(-c2ccccc2)nn2c(CC)ccc2c1-c1cccc(C#N)c1
InChIInChI=1S/C27H25N3O2/c1-3-22-13-15-24-26(21-12-8-9-19(17-21)18-28)23(14-16-25(31)32-4-2)27(29-30(22)24)20-10-6-5-7-11-20/h5-13,15,17H,3-4,14,16H2,1-2H3
InChIKeyWTIMBYVZSMEMQW-UHFFFAOYSA-N
XLogP5.60
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 68802064
ethyl 5-[2-(bromomethyl)-4-(3-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 68802510
ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 87581063
5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 68805194
ethyl 5-(7-ethyl-2-methyl-4-phenylpyrrolo[1,2-b]pyridazin-3-yl)pentanoate
CID 69307001
ethyl 5-[4-(3,5-dichlorophenyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 69311551
[4-(3-cyanophenyl)-7-ethyl-2-(2-methoxyethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methanesulfinic acid
CID 174497157
ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 87778969
5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 69306988
ethyl 3-(4-cyano-2-pyridinyl)propanoate
CID 67528036
ethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 69308143
ethyl 4-[2-(acetyloxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68802736

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate?
The IUPAC name of ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate (CID 68804401) is ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate is CCOC(=O)CCc1c(-c2ccccc2)nn2c(CC)ccc2c1-c1cccc(C#N)c1.
What is the InChIKey of ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate?
The InChIKey is WTIMBYVZSMEMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-3-22-13-15-24-26(21-12-8-9-19(17-21)18-28)23(14-16-25(31)32-4-2)27(29-30(22)24)20-10-6-5-7-11-20/h5-13,15,17H,3-4,14,16H2,1-2H3.
What are the key properties of ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate?
ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate has a molecular weight of 423.52 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate is sourced from PubChem (CID 68804401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).