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

C11H10F3N3O3 — CID 140746478

IUPAC3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1nc(Cn2c(C(F)(F)F)cc(C)c2C(=O)O)no1
InChIInChI=1S/C11H10F3N3O3/c1-5-3-7(11(12,13)14)17(9(5)10(18)19)4-8-15-6(2)20-16-8/h3H,4H2,1-2H3,(H,18,19)
InChIKeyQROSCQMYUCPGTF-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.25
Rot. Bonds3

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

3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid (PubChem CID 140746478) has the molecular formula C11H10F3N3O3 and a molecular weight of 289.21 g/mol. Its IUPAC name is 3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid
PubChem CID140746478
Molecular FormulaC11H10F3N3O3
Molecular Weight289.21 g/mol
Exact Mass289.07
IUPAC Name3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1nc(Cn2c(C(F)(F)F)cc(C)c2C(=O)O)no1
InChIInChI=1S/C11H10F3N3O3/c1-5-3-7(11(12,13)14)17(9(5)10(18)19)4-8-15-6(2)20-16-8/h3H,4H2,1-2H3,(H,18,19)
InChIKeyQROSCQMYUCPGTF-UHFFFAOYSA-N
XLogP2.25
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid (CID 140746478) is 3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid is Cc1nc(Cn2c(C(F)(F)F)cc(C)c2C(=O)O)no1.
What is the InChIKey of 3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The InChIKey is QROSCQMYUCPGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3/c1-5-3-7(11(12,13)14)17(9(5)10(18)19)4-8-15-6(2)20-16-8/h3H,4H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid has a molecular weight of 289.21 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 140746478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).