3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid

C17H14F3N5O4 — CID 155272107

IUPAC3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(=O)O)c2)no1
InChIInChI=1S/C17H14F3N5O4/c1-8(21-14(26)11-7-12(17(18,19)20)23-25(11)2)15-22-13(24-29-15)9-4-3-5-10(6-9)16(27)28/h3-8H,1-2H3,(H,21,26)(H,27,28)
InChIKeyQVTVUXJDDJXZEF-UHFFFAOYSA-N
MW409.32 g/mol
LogP2.68
Rot. Bonds5

About 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid

3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 155272107) has the molecular formula C17H14F3N5O4 and a molecular weight of 409.32 g/mol. Its IUPAC name is 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID155272107
Molecular FormulaC17H14F3N5O4
Molecular Weight409.32 g/mol
Exact Mass409.10
IUPAC Name3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(=O)O)c2)no1
InChIInChI=1S/C17H14F3N5O4/c1-8(21-14(26)11-7-12(17(18,19)20)23-25(11)2)15-22-13(24-29-15)9-4-3-5-10(6-9)16(27)28/h3-8H,1-2H3,(H,21,26)(H,27,28)
InChIKeyQVTVUXJDDJXZEF-UHFFFAOYSA-N
XLogP2.68
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 155272107) is 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid is CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(=O)O)c2)no1.
What is the InChIKey of 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is QVTVUXJDDJXZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O4/c1-8(21-14(26)11-7-12(17(18,19)20)23-25(11)2)15-22-13(24-29-15)9-4-3-5-10(6-9)16(27)28/h3-8H,1-2H3,(H,21,26)(H,27,28).
What are the key properties of 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 409.32 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 155272107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).