2-amino-4-(2-fluorophenyl)-4-oxobut-2-enoic acid;5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;(E)-3-imino-2-nitroprop-1-en-1-amine;2-methyloxolane;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carboxylic acid;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine

C79H65F20N21O13 — CID 159802095

About 2-amino-4-(2-fluorophenyl)-4-oxobut-2-enoic acid;5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;(E)-3-imino-2-nitroprop-1-en-1-amine;2-methyloxolane;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carboxylic acid;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine

2-amino-4-(2-fluorophenyl)-4-oxobut-2-enoic acid;5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;(E)-3-imino-2-nitroprop-1-en-1-amine;2-methyloxolane;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carboxylic acid;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine (PubChem CID 159802095) has the molecular formula C79H65F20N21O13 and a molecular weight of 1896.48 g/mol. Its IUPAC name is 2-amino-4-(2-fluorophenyl)-4-oxobut-2-enoic acid;5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;(E)-3-imino-2-nitroprop-1-en-1-amine;2-methyloxolane;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carboxylic acid;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine.

Molecular Properties

• Compound Name: 2-amino-4-(2-fluorophenyl)-4-oxobut-2-enoic acid;5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;(E)-3-imino-2-nitroprop-1-en-1-amine;2-methyloxolane;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carboxylic acid;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine
• PubChem CID: 159802095
• Molecular Formula: C79H65F20N21O13
• Molecular Weight: 1896.48 g/mol
• Exact Mass: 1895.48
• IUPAC Name: 2-amino-4-(2-fluorophenyl)-4-oxobut-2-enoic acid;5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;(E)-3-imino-2-nitroprop-1-en-1-amine;2-methyloxolane;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carboxylic acid;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine
• SMILES: CC1CCCO1.N#Cc1cnccc1C(F)(F)F.NC(=CC(=O)c1ccccc1F)C(=O)O.Nc1cnn(Cc2cnccc2C(F)(F)F)c1.O=C(Nc1cnn(Cc2cnccc2C(F)(F)F)c1)c1cc(-c2ccccc2F)on1.O=C(O)c1cnccc1C(F)(F)F.O=[N+]([O-])c1cnn(Cc2cnccc2C(F)(F)F)c1.OCc1cnccc1C(F)(F)F.[H]/N=C/C(=C\N)[N+](=O)[O-]
• InChI: InChI=1S/C20H13F4N5O2.C10H7F3N4O2.C10H9F3N4.C10H8FNO3.C7H3F3N2.C7H4F3NO2.C7H6F3NO.C5H10O.C3H5N3O2/c21-16-4-2-1-3-14(16)18-7-17(28-31-18)19(30)27-13-9-26-29(11-13)10-12-8-25-6-5-15(12)20(22,23)24;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;11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15;8-7(9,10)6-1-2-12-4-5(6)3-11;8-7(9,10)5-1-2-11-3-4(5)6(12)13;8-7(9,10)6-1-2-11-3-5(6)4-12;1-5-3-2-4-6-5;4-1-3(2-5)6(7)8/h1-9,11H,10H2,(H,27,30);1-4,6H,5H2;1-4,6H,5,14H2;1-5H,12H2,(H,14,15);1-2,4H;1-3H,(H,12,13);1-3,12H,4H2;5H,2-4H2,1H3;1-2,4H,5H2/b;;;;;;;;3-2+,4-1+
• InChIKey: SMFHOTQZHBJAQJ-ZECACRMVSA-N
• XLogP: 15.77
• TPSA: 519.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1896.48
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 2-amino-4-(2-fluorophenyl)-4-oxobut-2-enoic acid;5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;(E)-3-imino-2-nitroprop-1-en-1-amine;2-methyloxolane;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carboxylic acid;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine?

The IUPAC name of 2-amino-4-(2-fluorophenyl)-4-oxobut-2-enoic acid;5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;(E)-3-imino-2-nitroprop-1-en-1-amine;2-methyloxolane;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carboxylic acid;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine (CID 159802095) is 2-amino-4-(2-fluorophenyl)-4-oxobut-2-enoic acid;5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;(E)-3-imino-2-nitroprop-1-en-1-amine;2-methyloxolane;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carboxylic acid;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine.

What is the SMILES notation for 2-amino-4-(2-fluorophenyl)-4-oxobut-2-enoic acid;5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;(E)-3-imino-2-nitroprop-1-en-1-amine;2-methyloxolane;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carboxylic acid;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine?

The canonical SMILES for 2-amino-4-(2-fluorophenyl)-4-oxobut-2-enoic acid;5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;(E)-3-imino-2-nitroprop-1-en-1-amine;2-methyloxolane;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carboxylic acid;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine is CC1CCCO1.N#Cc1cnccc1C(F)(F)F.NC(=CC(=O)c1ccccc1F)C(=O)O.Nc1cnn(Cc2cnccc2C(F)(F)F)c1.O=C(Nc1cnn(Cc2cnccc2C(F)(F)F)c1)c1cc(-c2ccccc2F)on1.O=C(O)c1cnccc1C(F)(F)F.O=[N+]([O-])c1cnn(Cc2cnccc2C(F)(F)F)c1.OCc1cnccc1C(F)(F)F.[H]/N=C/C(=C\N)[N+](=O)[O-].

What is the InChIKey of 2-amino-4-(2-fluorophenyl)-4-oxobut-2-enoic acid;5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;(E)-3-imino-2-nitroprop-1-en-1-amine;2-methyloxolane;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carboxylic acid;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine?

The InChIKey is SMFHOTQZHBJAQJ-ZECACRMVSA-N. The full InChI is InChI=1S/C20H13F4N5O2.C10H7F3N4O2.C10H9F3N4.C10H8FNO3.C7H3F3N2.C7H4F3NO2.C7H6F3NO.C5H10O.C3H5N3O2/c21-16-4-2-1-3-14(16)18-7-17(28-31-18)19(30)27-13-9-26-29(11-13)10-12-8-25-6-5-15(12)20(22,23)24;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;11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15;8-7(9,10)6-1-2-12-4-5(6)3-11;8-7(9,10)5-1-2-11-3-4(5)6(12)13;8-7(9,10)6-1-2-11-3-5(6)4-12;1-5-3-2-4-6-5;4-1-3(2-5)6(7)8/h1-9,11H,10H2,(H,27,30);1-4,6H,5H2;1-4,6H,5,14H2;1-5H,12H2,(H,14,15);1-2,4H;1-3H,(H,12,13);1-3,12H,4H2;5H,2-4H2,1H3;1-2,4H,5H2/b;;;;;;;;3-2+,4-1+.

What are the key properties of 2-amino-4-(2-fluorophenyl)-4-oxobut-2-enoic acid;5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;(E)-3-imino-2-nitroprop-1-en-1-amine;2-methyloxolane;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carboxylic acid;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine?

2-amino-4-(2-fluorophenyl)-4-oxobut-2-enoic acid;5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;(E)-3-imino-2-nitroprop-1-en-1-amine;2-methyloxolane;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carboxylic acid;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine has a molecular weight of 1896.48 g/mol, XLogP of 15.77, 17 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(2-fluorophenyl)-4-oxobut-2-enoic acid;5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;(E)-3-imino-2-nitroprop-1-en-1-amine;2-methyloxolane;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carboxylic acid;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine is sourced from PubChem (CID 159802095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).