ethyl 5-(3-methylphenyl)-1-pyridazin-3-ylsulfonylpyrrole-3-carboxylate

C18H17N3O4S — CID 146047777

IUPACethyl 5-(3-methylphenyl)-1-pyridazin-3-ylsulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C)c2)n(S(=O)(=O)c2cccnn2)c1
InChIInChI=1S/C18H17N3O4S/c1-3-25-18(22)15-11-16(14-7-4-6-13(2)10-14)21(12-15)26(23,24)17-8-5-9-19-20-17/h4-12H,3H2,1-2H3
InChIKeyLBSJMKWBESKDDK-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.67
Rot. Bonds5

About ethyl 5-(3-methylphenyl)-1-pyridazin-3-ylsulfonylpyrrole-3-carboxylate

ethyl 5-(3-methylphenyl)-1-pyridazin-3-ylsulfonylpyrrole-3-carboxylate (PubChem CID 146047777) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl 5-(3-methylphenyl)-1-pyridazin-3-ylsulfonylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methylphenyl)-1-pyridazin-3-ylsulfonylpyrrole-3-carboxylate
PubChem CID146047777
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Nameethyl 5-(3-methylphenyl)-1-pyridazin-3-ylsulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C)c2)n(S(=O)(=O)c2cccnn2)c1
InChIInChI=1S/C18H17N3O4S/c1-3-25-18(22)15-11-16(14-7-4-6-13(2)10-14)21(12-15)26(23,24)17-8-5-9-19-20-17/h4-12H,3H2,1-2H3
InChIKeyLBSJMKWBESKDDK-UHFFFAOYSA-N
XLogP2.67
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 1-(benzenesulfonyl)-1H-indole-3-carboxylate
CID 3829008
Methyl 3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate
CID 76311014
Methyl 3-phenyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate
CID 76329099
Ethyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162671581
ethyl 2-{[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]amino}benzoate
CID 6466633
1H-Indole-3-carboxylic acid, 1-(phenylsulfonyl)-, 1-methylethyl ester
CID 10914874
Butyl 2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137658202
Ethyl 1-[(4-methoxyphenyl)sulfonyl]-5-phenyl-1H-pyrrole-3-carboxylate
CID 66924572
Ethyl 1-(p-tolylsulfonyl)-4-(4-pyridyl)pyrrole-3-carboxylate
CID 479484
1H-Indole-3-carboxylic acid, 1-(phenylsulfonyl)-, ethyl ester
CID 506826
Ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate
CID 51359206
Ethyl 2-(4-methoxycarbonylphenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 137636784

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methylphenyl)-1-pyridazin-3-ylsulfonylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(3-methylphenyl)-1-pyridazin-3-ylsulfonylpyrrole-3-carboxylate (CID 146047777) is ethyl 5-(3-methylphenyl)-1-pyridazin-3-ylsulfonylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-methylphenyl)-1-pyridazin-3-ylsulfonylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-methylphenyl)-1-pyridazin-3-ylsulfonylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(C)c2)n(S(=O)(=O)c2cccnn2)c1.
What is the InChIKey of ethyl 5-(3-methylphenyl)-1-pyridazin-3-ylsulfonylpyrrole-3-carboxylate?
The InChIKey is LBSJMKWBESKDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-3-25-18(22)15-11-16(14-7-4-6-13(2)10-14)21(12-15)26(23,24)17-8-5-9-19-20-17/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 5-(3-methylphenyl)-1-pyridazin-3-ylsulfonylpyrrole-3-carboxylate?
ethyl 5-(3-methylphenyl)-1-pyridazin-3-ylsulfonylpyrrole-3-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methylphenyl)-1-pyridazin-3-ylsulfonylpyrrole-3-carboxylate is sourced from PubChem (CID 146047777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).