4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid

C12H15N3O3 — CID 53211969

IUPAC4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid
SMILESCCc1nnc(-c2c(C(=O)O)c(C)n(C)c2C)o1
InChIInChI=1S/C12H15N3O3/c1-5-8-13-14-11(18-8)9-6(2)15(4)7(3)10(9)12(16)17/h5H2,1-4H3,(H,16,17)
InChIKeyQNHGLJHBIOZWGB-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.95
Rot. Bonds3

About 4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid

4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid (PubChem CID 53211969) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid
PubChem CID53211969
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid
SMILESCCc1nnc(-c2c(C(=O)O)c(C)n(C)c2C)o1
InChIInChI=1S/C12H15N3O3/c1-5-8-13-14-11(18-8)9-6(2)15(4)7(3)10(9)12(16)17/h5H2,1-4H3,(H,16,17)
InChIKeyQNHGLJHBIOZWGB-UHFFFAOYSA-N
XLogP1.95
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid?
The IUPAC name of 4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid (CID 53211969) is 4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid is CCc1nnc(-c2c(C(=O)O)c(C)n(C)c2C)o1.
What is the InChIKey of 4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid?
The InChIKey is QNHGLJHBIOZWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-5-8-13-14-11(18-8)9-6(2)15(4)7(3)10(9)12(16)17/h5H2,1-4H3,(H,16,17).
What are the key properties of 4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid?
4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 53211969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).