4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid

C11H11N3O4 — CID 114604838

IUPAC4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(Cc2nc(C)no2)c1
InChIInChI=1S/C11H11N3O4/c1-6(15)8-3-9(11(16)17)14(4-8)5-10-12-7(2)13-18-10/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyDUCXQYONJBONFL-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.13
Rot. Bonds4

About 4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid

4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 114604838) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID114604838
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(Cc2nc(C)no2)c1
InChIInChI=1S/C11H11N3O4/c1-6(15)8-3-9(11(16)17)14(4-8)5-10-12-7(2)13-18-10/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyDUCXQYONJBONFL-UHFFFAOYSA-N
XLogP1.13
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid
CID 114604834
4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114170919
4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid
CID 114605251
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 113332237
4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604202
4-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-amine
CID 106567821
4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid
CID 114606792
4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid
CID 102700128
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345741
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylic acid
CID 43414257
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784604

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid (CID 114604838) is 4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(Cc2nc(C)no2)c1.
What is the InChIKey of 4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is DUCXQYONJBONFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-6(15)8-3-9(11(16)17)14(4-8)5-10-12-7(2)13-18-10/h3-4H,5H2,1-2H3,(H,16,17).
What are the key properties of 4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid?
4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 249.23 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).