3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-phenyl-1,2-oxazole-3-carboxylic acid;1-(5-phenyl-1,2-oxazol-3-yl)-2-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethanone;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine

C51H38F9N13O7 — CID 159228814

About 3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-phenyl-1,2-oxazole-3-carboxylic acid;1-(5-phenyl-1,2-oxazol-3-yl)-2-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethanone;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine

3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-phenyl-1,2-oxazole-3-carboxylic acid;1-(5-phenyl-1,2-oxazol-3-yl)-2-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethanone;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine (PubChem CID 159228814) has the molecular formula C51H38F9N13O7 and a molecular weight of 1115.93 g/mol. Its IUPAC name is 3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-phenyl-1,2-oxazole-3-carboxylic acid;1-(5-phenyl-1,2-oxazol-3-yl)-2-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethanone;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine.

Molecular Properties

• Compound Name: 3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-phenyl-1,2-oxazole-3-carboxylic acid;1-(5-phenyl-1,2-oxazol-3-yl)-2-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethanone;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine
• PubChem CID: 159228814
• Molecular Formula: C51H38F9N13O7
• Molecular Weight: 1115.93 g/mol
• Exact Mass: 1115.29
• IUPAC Name: 3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-phenyl-1,2-oxazole-3-carboxylic acid;1-(5-phenyl-1,2-oxazol-3-yl)-2-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethanone;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine
• SMILES: Nc1cnn(Cc2cnccc2C(F)(F)F)c1.O=C(Cc1cnn(Cc2cnccc2C(F)(F)F)c1)c1cc(-c2ccccc2)on1.O=C(O)c1cc(-c2ccccc2)on1.O=[N+]([O-])c1cnn(Cc2cnccc2C(F)(F)F)c1
• InChI: InChI=1S/C21H15F3N4O2.C10H7F3N4O2.C10H9F3N4.C10H7NO3/c22-21(23,24)17-6-7-25-11-16(17)13-28-12-14(10-26-28)8-19(29)18-9-20(30-27-18)15-4-2-1-3-5-15;11-10(12,13)9-1-2-14-3-7(9)5-16-6-8(4-15-16)17(18)19;11-10(12,13)9-1-2-15-3-7(9)5-17-6-8(14)4-16-17;12-10(13)8-6-9(14-11-8)7-4-2-1-3-5-7/h1-7,9-12H,8,13H2;1-4,6H,5H2;1-4,6H,5,14H2;1-6H,(H,12,13)
• InChIKey: KSQBINIYQQSBIC-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 267.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.93
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-phenyl-1,2-oxazole-3-carboxylic acid;1-(5-phenyl-1,2-oxazol-3-yl)-2-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethanone;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine?

The IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-phenyl-1,2-oxazole-3-carboxylic acid;1-(5-phenyl-1,2-oxazol-3-yl)-2-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethanone;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine (CID 159228814) is 3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-phenyl-1,2-oxazole-3-carboxylic acid;1-(5-phenyl-1,2-oxazol-3-yl)-2-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethanone;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine.

What is the SMILES notation for 3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-phenyl-1,2-oxazole-3-carboxylic acid;1-(5-phenyl-1,2-oxazol-3-yl)-2-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethanone;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine?

The canonical SMILES for 3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-phenyl-1,2-oxazole-3-carboxylic acid;1-(5-phenyl-1,2-oxazol-3-yl)-2-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethanone;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine is Nc1cnn(Cc2cnccc2C(F)(F)F)c1.O=C(Cc1cnn(Cc2cnccc2C(F)(F)F)c1)c1cc(-c2ccccc2)on1.O=C(O)c1cc(-c2ccccc2)on1.O=[N+]([O-])c1cnn(Cc2cnccc2C(F)(F)F)c1.

What is the InChIKey of 3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-phenyl-1,2-oxazole-3-carboxylic acid;1-(5-phenyl-1,2-oxazol-3-yl)-2-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethanone;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine?

The InChIKey is KSQBINIYQQSBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2.C10H7F3N4O2.C10H9F3N4.C10H7NO3/c22-21(23,24)17-6-7-25-11-16(17)13-28-12-14(10-26-28)8-19(29)18-9-20(30-27-18)15-4-2-1-3-5-15;11-10(12,13)9-1-2-14-3-7(9)5-16-6-8(4-15-16)17(18)19;11-10(12,13)9-1-2-15-3-7(9)5-17-6-8(14)4-16-17;12-10(13)8-6-9(14-11-8)7-4-2-1-3-5-7/h1-7,9-12H,8,13H2;1-4,6H,5H2;1-4,6H,5,14H2;1-6H,(H,12,13).

What are the key properties of 3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-phenyl-1,2-oxazole-3-carboxylic acid;1-(5-phenyl-1,2-oxazol-3-yl)-2-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethanone;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine?

3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-phenyl-1,2-oxazole-3-carboxylic acid;1-(5-phenyl-1,2-oxazol-3-yl)-2-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethanone;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine has a molecular weight of 1115.93 g/mol, XLogP of 10.65, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-phenyl-1,2-oxazole-3-carboxylic acid;1-(5-phenyl-1,2-oxazol-3-yl)-2-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethanone;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine is sourced from PubChem (CID 159228814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).