1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride;3-(3-methyl-4-nitrophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazole

C32H28ClF9N8O6 — CID 172961513

About 1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride;3-(3-methyl-4-nitrophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazole

1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride;3-(3-methyl-4-nitrophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 172961513) has the molecular formula C32H28ClF9N8O6 and a molecular weight of 827.06 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride;3-(3-methyl-4-nitrophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

• Compound Name: 1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride;3-(3-methyl-4-nitrophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazole
• PubChem CID: 172961513
• Molecular Formula: C32H28ClF9N8O6
• Molecular Weight: 827.06 g/mol
• Exact Mass: 826.17
• IUPAC Name: 1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride;3-(3-methyl-4-nitrophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazole
• SMILES: C=C(c1cc(C)nn1C)C(F)(F)F.Cc1cc(/C(Cl)=N/O)ccc1[N+](=O)[O-].Cc1cc(C2=NOC(c3cc(C(F)(F)F)nn3C)(C(F)(F)F)C2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H12F6N4O3.C8H7ClN2O3.C8H9F3N2/c1-8-5-9(3-4-11(8)26(27)28)10-7-14(29-24-10,16(20,21)22)13-6-12(15(17,18)19)23-25(13)2;1-5-4-6(8(9)10-12)2-3-7(5)11(13)14;1-5-4-7(13(3)12-5)6(2)8(9,10)11/h3-6H,7H2,1-2H3;2-4,12H,1H3;4H,2H2,1,3H3/b;10-8-
• InChIKey: UOYORTLEEVKWLY-VINONVIGSA-N
• XLogP: 8.82
• TPSA: 176.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.06
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride;3-(3-methyl-4-nitrophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazole?

The IUPAC name of 1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride;3-(3-methyl-4-nitrophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazole (CID 172961513) is 1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride;3-(3-methyl-4-nitrophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazole.

What is the SMILES notation for 1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride;3-(3-methyl-4-nitrophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazole?

The canonical SMILES for 1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride;3-(3-methyl-4-nitrophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazole is C=C(c1cc(C)nn1C)C(F)(F)F.Cc1cc(/C(Cl)=N/O)ccc1[N+](=O)[O-].Cc1cc(C2=NOC(c3cc(C(F)(F)F)nn3C)(C(F)(F)F)C2)ccc1[N+](=O)[O-].

What is the InChIKey of 1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride;3-(3-methyl-4-nitrophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazole?

The InChIKey is UOYORTLEEVKWLY-VINONVIGSA-N. The full InChI is InChI=1S/C16H12F6N4O3.C8H7ClN2O3.C8H9F3N2/c1-8-5-9(3-4-11(8)26(27)28)10-7-14(29-24-10,16(20,21)22)13-6-12(15(17,18)19)23-25(13)2;1-5-4-6(8(9)10-12)2-3-7(5)11(13)14;1-5-4-7(13(3)12-5)6(2)8(9,10)11/h3-6H,7H2,1-2H3;2-4,12H,1H3;4H,2H2,1,3H3/b;10-8-;.

What are the key properties of 1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride;3-(3-methyl-4-nitrophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazole?

1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride;3-(3-methyl-4-nitrophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 827.06 g/mol, XLogP of 8.82, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride;3-(3-methyl-4-nitrophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 172961513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).