methyl 3-amino-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate;methyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl thiohypofluorite;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C73H65F17N20O17S — CID 167663147

About methyl 3-amino-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate;methyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl thiohypofluorite;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid

methyl 3-amino-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate;methyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl thiohypofluorite;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 167663147) has the molecular formula C73H65F17N20O17S and a molecular weight of 1849.48 g/mol. Its IUPAC name is methyl 3-amino-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate;methyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl thiohypofluorite;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: methyl 3-amino-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate;methyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl thiohypofluorite;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
• PubChem CID: 167663147
• Molecular Formula: C73H65F17N20O17S
• Molecular Weight: 1849.48 g/mol
• Exact Mass: 1848.43
• IUPAC Name: methyl 3-amino-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate;methyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl thiohypofluorite;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
• SMILES: COC(=O)CC(N)c1nc(-c2cccc(F)c2)no1.COC(=O)CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.COC(=O)C[C@@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.COC(=O)C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.CSF.Cn1nc(C(F)(F)F)cc1C(=O)O
• InChI: InChI=1S/3C18H15F4N5O4.C12H12FN3O3.C6H5F3N2O2.CH3FS/c3*1-27-12(8-13(25-27)18(20,21)22)16(29)23-11(7-14(28)30-2)17-24-15(26-31-17)9-4-3-5-10(19)6-9;1-18-10(17)6-9(14)12-15-11(16-19-12)7-3-2-4-8(13)5-7;1-11-3(5(12)13)2-4(10-11)6(7,8)9;1-3-2/h3*3-6,8,11H,7H2,1-2H3,(H,23,29);2-5,9H,6,14H2,1H3;2H,1H3,(H,12,13);1H3/t2*11-;;;;/m10..../s1
• InChIKey: SFYVHHPWPNTRQJ-LNMGAAKWSA-N
• XLogP: 11.80
• TPSA: 482.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1849.48
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate;methyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl thiohypofluorite;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?

The IUPAC name of methyl 3-amino-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate;methyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl thiohypofluorite;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 167663147) is methyl 3-amino-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate;methyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl thiohypofluorite;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

What is the SMILES notation for methyl 3-amino-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate;methyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl thiohypofluorite;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?

The canonical SMILES for methyl 3-amino-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate;methyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl thiohypofluorite;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid is COC(=O)CC(N)c1nc(-c2cccc(F)c2)no1.COC(=O)CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.COC(=O)C[C@@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.COC(=O)C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.CSF.Cn1nc(C(F)(F)F)cc1C(=O)O.

What is the InChIKey of methyl 3-amino-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate;methyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl thiohypofluorite;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?

The InChIKey is SFYVHHPWPNTRQJ-LNMGAAKWSA-N. The full InChI is InChI=1S/3C18H15F4N5O4.C12H12FN3O3.C6H5F3N2O2.CH3FS/c3*1-27-12(8-13(25-27)18(20,21)22)16(29)23-11(7-14(28)30-2)17-24-15(26-31-17)9-4-3-5-10(19)6-9;1-18-10(17)6-9(14)12-15-11(16-19-12)7-3-2-4-8(13)5-7;1-11-3(5(12)13)2-4(10-11)6(7,8)9;1-3-2/h3*3-6,8,11H,7H2,1-2H3,(H,23,29);2-5,9H,6,14H2,1H3;2H,1H3,(H,12,13);1H3/t2*11-;;;;/m10..../s1.

What are the key properties of methyl 3-amino-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate;methyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl thiohypofluorite;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?

methyl 3-amino-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate;methyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl thiohypofluorite;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 1849.48 g/mol, XLogP of 11.80, 23 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-amino-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate;methyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl (3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate;methyl thiohypofluorite;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 167663147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).