5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride

C91H67BrClF36N21O14 — CID 159018305

About 5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride

5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride (PubChem CID 159018305) has the molecular formula C91H67BrClF36N21O14 and a molecular weight of 2477.95 g/mol. Its IUPAC name is 5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride.

Molecular Properties

• Compound Name: 5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride
• PubChem CID: 159018305
• Molecular Formula: C91H67BrClF36N21O14
• Molecular Weight: 2477.95 g/mol
• Exact Mass: 2475.35
• IUPAC Name: 5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride
• SMILES: CC(=O)c1cc(C(=O)Nc2cnn(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)no1.CC(=O)c1cc(C(=O)O)no1.CC(C)(O)c1cc(C(=O)Nc2cnn(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)no1.Cl.FC(F)(F)c1ccc(CBr)c(C(F)(F)F)c1.Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
• InChI: InChI=1S/C19H16F6N4O3.C18H12F6N4O3.C12H7F6N3O2.2C12H9F6N3.C9H5BrF6.C6H5NO4.C3H3N3O2.ClH/c1-17(2,31)15-6-14(28-32-15)16(30)27-12-7-26-29(9-12)8-10-3-4-11(18(20,21)22)5-13(10)19(23,24)25;1-9(29)15-5-14(27-31-15)16(30)26-12-6-25-28(8-12)7-10-2-3-11(17(19,20)21)4-13(10)18(22,23)24;13-11(14,15)8-2-1-7(10(3-8)12(16,17)18)5-20-6-9(4-19-20)21(22)23;2*13-11(14,15)8-2-1-7(10(3-8)12(16,17)18)5-21-6-9(19)4-20-21;10-4-5-1-2-6(8(11,12)13)3-7(5)9(14,15)16;1-3(8)5-2-4(6(9)10)7-11-5;7-6(8)3-1-4-5-2-3;/h3-7,9,31H,8H2,1-2H3,(H,27,30);2-6,8H,7H2,1H3,(H,26,30);1-4,6H,5H2;2*1-4,6H,5,19H2;1-3H,4H2;2H,1H3,(H,9,10);1-2H,(H,4,5);1H
• InChIKey: NCOJJSCWJOZIGE-UHFFFAOYSA-N
• XLogP: 25.76
• TPSA: 484.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2477.95
LogP ≤ 5	25.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride?

The IUPAC name of 5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride (CID 159018305) is 5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride.

What is the SMILES notation for 5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride?

The canonical SMILES for 5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride is CC(=O)c1cc(C(=O)Nc2cnn(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)no1.CC(=O)c1cc(C(=O)O)no1.CC(C)(O)c1cc(C(=O)Nc2cnn(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)no1.Cl.FC(F)(F)c1ccc(CBr)c(C(F)(F)F)c1.Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.

What is the InChIKey of 5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride?

The InChIKey is NCOJJSCWJOZIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N4O3.C18H12F6N4O3.C12H7F6N3O2.2C12H9F6N3.C9H5BrF6.C6H5NO4.C3H3N3O2.ClH/c1-17(2,31)15-6-14(28-32-15)16(30)27-12-7-26-29(9-12)8-10-3-4-11(18(20,21)22)5-13(10)19(23,24)25;1-9(29)15-5-14(27-31-15)16(30)26-12-6-25-28(8-12)7-10-2-3-11(17(19,20)21)4-13(10)18(22,23)24;13-11(14,15)8-2-1-7(10(3-8)12(16,17)18)5-20-6-9(4-19-20)21(22)23;2*13-11(14,15)8-2-1-7(10(3-8)12(16,17)18)5-21-6-9(19)4-20-21;10-4-5-1-2-6(8(11,12)13)3-7(5)9(14,15)16;1-3(8)5-2-4(6(9)10)7-11-5;7-6(8)3-1-4-5-2-3;/h3-7,9,31H,8H2,1-2H3,(H,27,30);2-6,8H,7H2,1H3,(H,26,30);1-4,6H,5H2;2*1-4,6H,5,19H2;1-3H,4H2;2H,1H3,(H,9,10);1-2H,(H,4,5);1H.

What are the key properties of 5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride?

5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride has a molecular weight of 2477.95 g/mol, XLogP of 25.76, 21 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride is sourced from PubChem (CID 159018305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).