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);1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride

C72H51BrClF30N17O11 — CID 157460753

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);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);1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride (PubChem CID 157460753) has the molecular formula C72H51BrClF30N17O11 and a molecular weight of 2015.60 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);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);1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride
• PubChem CID: 157460753
• Molecular Formula: C72H51BrClF30N17O11
• Molecular Weight: 2015.60 g/mol
• Exact Mass: 2013.23
• 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);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.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/C18H12F6N4O3.C12H7F6N3O2.2C12H9F6N3.C9H5BrF6.C6H5NO4.C3H3N3O2.ClH/c1-9(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;/h2-6,8H,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: UKIYLROXMVKAEG-UHFFFAOYSA-N
• XLogP: 21.33
• TPSA: 390.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.60
LogP ≤ 5	21.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

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);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);1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride (CID 157460753) 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);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);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);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.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);1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride?

The InChIKey is UKIYLROXMVKAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O3.C12H7F6N3O2.2C12H9F6N3.C9H5BrF6.C6H5NO4.C3H3N3O2.ClH/c1-9(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;/h2-6,8H,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);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);1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride has a molecular weight of 2015.60 g/mol, XLogP of 21.33, 16 rotatable bonds, 5 hydrogen bond donors, and 23 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);1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride is sourced from PubChem (CID 157460753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).