[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C19H19N3O5 — CID 17412456

IUPAC[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(-c2nnc(COC(=O)c3[nH]c(C)c(C(C)=O)c3C)o2)cc1
InChIInChI=1S/C19H19N3O5/c1-10-16(12(3)23)11(2)20-17(10)19(24)26-9-15-21-22-18(27-15)13-5-7-14(25-4)8-6-13/h5-8,20H,9H2,1-4H3
InChIKeyKYUYPOCHFLIZAP-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.25
Rot. Bonds6

About [5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 17412456) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID17412456
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(-c2nnc(COC(=O)c3[nH]c(C)c(C(C)=O)c3C)o2)cc1
InChIInChI=1S/C19H19N3O5/c1-10-16(12(3)23)11(2)20-17(10)19(24)26-9-15-21-22-18(27-15)13-5-7-14(25-4)8-6-13/h5-8,20H,9H2,1-4H3
InChIKeyKYUYPOCHFLIZAP-UHFFFAOYSA-N
XLogP3.25
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-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

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 17412456) is [5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is COc1ccc(-c2nnc(COC(=O)c3[nH]c(C)c(C(C)=O)c3C)o2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is KYUYPOCHFLIZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-10-16(12(3)23)11(2)20-17(10)19(24)26-9-15-21-22-18(27-15)13-5-7-14(25-4)8-6-13/h5-8,20H,9H2,1-4H3.
What are the key properties of [5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 17412456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).