1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate

C18H17N3O4 — CID 18092376

IUPAC1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OC(C)c2nnc(-c3cccc(C)c3)o2)c1
InChIInChI=1S/C18H17N3O4/c1-10-5-4-6-13(7-10)17-21-20-16(25-17)12(3)24-18(23)15-8-14(9-19-15)11(2)22/h4-9,12,19H,1-3H3
InChIKeyMOXFZZOEMPUJCP-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.49
Rot. Bonds5

About 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate

1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 18092376) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID18092376
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OC(C)c2nnc(-c3cccc(C)c3)o2)c1
InChIInChI=1S/C18H17N3O4/c1-10-5-4-6-13(7-10)17-21-20-16(25-17)12(3)24-18(23)15-8-14(9-19-15)11(2)22/h4-9,12,19H,1-3H3
InChIKeyMOXFZZOEMPUJCP-UHFFFAOYSA-N
XLogP3.49
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 24500940
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate
CID 18199257
[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate
CID 51934617
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate
CID 18169520
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-benzamidoacetate
CID 18209821
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 18207243
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7604450
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 30765323
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanol
CID 66596920
2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7129414
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
[(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] acetate
CID 44605913

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate (CID 18092376) is 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OC(C)c2nnc(-c3cccc(C)c3)o2)c1.
What is the InChIKey of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is MOXFZZOEMPUJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-10-5-4-6-13(7-10)17-21-20-16(25-17)12(3)24-18(23)15-8-14(9-19-15)11(2)22/h4-9,12,19H,1-3H3.
What are the key properties of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate?
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18092376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).