ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridazin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate

C28H28N4O4 — CID 70693703

IUPACethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridazin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(=O)Nc2ccnnc2)cc1C
InChIInChI=1S/C28H28N4O4/c1-4-36-27(33)14-9-23-8-13-26(20-5-10-24(35-3)11-6-20)32(23)25-12-7-21(17-19(25)2)28(34)31-22-15-16-29-30-18-22/h5-8,10-13,15-18H,4,9,14H2,1-3H3,(H,29,31,34)
InChIKeyQXVFIXXIMPMLOP-UHFFFAOYSA-N
MW484.56 g/mol
LogP5.00
Rot. Bonds9

About ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridazin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate

ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridazin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate (PubChem CID 70693703) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridazin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridazin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate
PubChem CID70693703
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Nameethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridazin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(=O)Nc2ccnnc2)cc1C
InChIInChI=1S/C28H28N4O4/c1-4-36-27(33)14-9-23-8-13-26(20-5-10-24(35-3)11-6-20)32(23)25-12-7-21(17-19(25)2)28(34)31-22-15-16-29-30-18-22/h5-8,10-13,15-18H,4,9,14H2,1-3H3,(H,29,31,34)
InChIKeyQXVFIXXIMPMLOP-UHFFFAOYSA-N
XLogP5.00
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridazin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate?
The IUPAC name of ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridazin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate (CID 70693703) is ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridazin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridazin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridazin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate is CCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(=O)Nc2ccnnc2)cc1C.
What is the InChIKey of ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridazin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate?
The InChIKey is QXVFIXXIMPMLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-4-36-27(33)14-9-23-8-13-26(20-5-10-24(35-3)11-6-20)32(23)25-12-7-21(17-19(25)2)28(34)31-22-15-16-29-30-18-22/h5-8,10-13,15-18H,4,9,14H2,1-3H3,(H,29,31,34).
What are the key properties of ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridazin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate?
ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridazin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate has a molecular weight of 484.56 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridazin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate is sourced from PubChem (CID 70693703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).