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

C64H47BrF18N14O9S2 — CID 158611942

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

1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;N-[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;5-thiophen-2-yl-1,2-oxazole-3-carboxylic acid (PubChem CID 158611942) has the molecular formula C64H47BrF18N14O9S2 and a molecular weight of 1642.17 g/mol. Its IUPAC name is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;N-[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;5-thiophen-2-yl-1,2-oxazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;N-[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;5-thiophen-2-yl-1,2-oxazole-3-carboxylic acid
• PubChem CID: 158611942
• Molecular Formula: C64H47BrF18N14O9S2
• Molecular Weight: 1642.17 g/mol
• Exact Mass: 1640.20
• IUPAC Name: 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;N-[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;5-thiophen-2-yl-1,2-oxazole-3-carboxylic acid
• SMILES: Cc1cc(C(F)(F)F)ccc1CBr.Cc1ccc(Cn2cc(NC(=O)c3cc(-c4cccs4)on3)cn2)c(C(F)(F)F)c1.Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.O=C(O)c1cc(-c2cccs2)on1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
• InChI: InChI=1S/C20H15F3N4O2S.C12H7F6N3O2.C12H9F6N3.C9H8BrF3.C8H5NO3S.C3H3N3O2/c1-12-4-5-13(15(7-12)20(21,22)23)10-27-11-14(9-24-27)25-19(28)16-8-17(29-26-16)18-3-2-6-30-18;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;13-11(14,15)8-2-1-7(10(3-8)12(16,17)18)5-21-6-9(19)4-20-21;1-6-4-8(9(11,12)13)3-2-7(6)5-10;10-8(11)5-4-6(12-9-5)7-2-1-3-13-7;7-6(8)3-1-4-5-2-3/h2-9,11H,10H2,1H3,(H,25,28);1-4,6H,5H2;1-4,6H,5,19H2;2-4H,5H2,1H3;1-4H,(H,10,11);1-2H,(H,4,5)
• InChIKey: HWYDNVRPAMLAGA-UHFFFAOYSA-N
• XLogP: 18.98
• TPSA: 312.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.17
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;N-[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;5-thiophen-2-yl-1,2-oxazole-3-carboxylic acid (CID 158611942) is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;N-[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;5-thiophen-2-yl-1,2-oxazole-3-carboxylic acid.

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

The canonical SMILES for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;N-[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;5-thiophen-2-yl-1,2-oxazole-3-carboxylic acid is Cc1cc(C(F)(F)F)ccc1CBr.Cc1ccc(Cn2cc(NC(=O)c3cc(-c4cccs4)on3)cn2)c(C(F)(F)F)c1.Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.O=C(O)c1cc(-c2cccs2)on1.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 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;N-[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;5-thiophen-2-yl-1,2-oxazole-3-carboxylic acid?

The InChIKey is HWYDNVRPAMLAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S.C12H7F6N3O2.C12H9F6N3.C9H8BrF3.C8H5NO3S.C3H3N3O2/c1-12-4-5-13(15(7-12)20(21,22)23)10-27-11-14(9-24-27)25-19(28)16-8-17(29-26-16)18-3-2-6-30-18;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;13-11(14,15)8-2-1-7(10(3-8)12(16,17)18)5-21-6-9(19)4-20-21;1-6-4-8(9(11,12)13)3-2-7(6)5-10;10-8(11)5-4-6(12-9-5)7-2-1-3-13-7;7-6(8)3-1-4-5-2-3/h2-9,11H,10H2,1H3,(H,25,28);1-4,6H,5H2;1-4,6H,5,19H2;2-4H,5H2,1H3;1-4H,(H,10,11);1-2H,(H,4,5).

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

1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;N-[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;5-thiophen-2-yl-1,2-oxazole-3-carboxylic acid has a molecular weight of 1642.17 g/mol, XLogP of 18.98, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;N-[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;5-thiophen-2-yl-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 158611942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).