2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis(4-bromo-3-methylbenzaldehyde);3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;bis((NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine);4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole

C82H89Br5F9N13O9 — CID 172953268

About 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis(4-bromo-3-methylbenzaldehyde);3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;bis((NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine);4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole

2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis(4-bromo-3-methylbenzaldehyde);3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;bis((NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine);4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole (PubChem CID 172953268) has the molecular formula C82H89Br5F9N13O9 and a molecular weight of 1971.20 g/mol. Its IUPAC name is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis(4-bromo-3-methylbenzaldehyde);3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;bis((NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine);4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole.

Molecular Properties

• Compound Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis(4-bromo-3-methylbenzaldehyde);3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;bis((NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine);4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
• PubChem CID: 172953268
• Molecular Formula: C82H89Br5F9N13O9
• Molecular Weight: 1971.20 g/mol
• Exact Mass: 1965.27
• IUPAC Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis(4-bromo-3-methylbenzaldehyde);3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;bis((NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine);4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
• SMILES: C=C(c1cn(C)nc1C)C(F)(F)F.Cc1cc(/C=N/O)ccc1Br.Cc1cc(/C=N/O)ccc1Br.Cc1cc(C2=NOC(C)(c3cn(C)nc3C)C2)ccc1Br.Cc1cc(C2=NOC(C)(c3cn(C)nc3C)C2)ccc1C(=O)CCC(=O)NCC(F)(F)F.Cc1cc(C=O)ccc1Br.Cc1cc(C=O)ccc1Br.NCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C22H25F3N4O3.C16H18BrN3O.2C8H8BrNO.2C8H7BrO.C8H9F3N2.C4H7F3N2O/c1-13-9-15(18-10-21(3,32-28-18)17-11-29(4)27-14(17)2)5-6-16(13)19(30)7-8-20(31)26-12-22(23,24)25;1-10-7-12(5-6-14(10)17)15-8-16(3,21-19-15)13-9-20(4)18-11(13)2;2*1-6-4-7(5-10-11)2-3-8(6)9;2*1-6-4-7(5-10)2-3-8(6)9;1-5(8(9,10)11)7-4-13(3)12-6(7)2;5-4(6,7)2-9-3(10)1-8/h5-6,9,11H,7-8,10,12H2,1-4H3,(H,26,31);5-7,9H,8H2,1-4H3;2*2-5,11H,1H3;2*2-5H,1H3;4H,1H2,2-3H3;1-2,8H2,(H,9,10)/b;;2*10-5+
• InChIKey: MTOLQXCBCMKGRU-ABHVYSGTSA-N
• XLogP: 19.76
• TPSA: 297.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1971.20
LogP ≤ 5	19.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis(4-bromo-3-methylbenzaldehyde);3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;bis((NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine);4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?

The IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis(4-bromo-3-methylbenzaldehyde);3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;bis((NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine);4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole (CID 172953268) is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis(4-bromo-3-methylbenzaldehyde);3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;bis((NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine);4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole.

What is the SMILES notation for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis(4-bromo-3-methylbenzaldehyde);3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;bis((NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine);4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?

The canonical SMILES for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis(4-bromo-3-methylbenzaldehyde);3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;bis((NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine);4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole is C=C(c1cn(C)nc1C)C(F)(F)F.Cc1cc(/C=N/O)ccc1Br.Cc1cc(/C=N/O)ccc1Br.Cc1cc(C2=NOC(C)(c3cn(C)nc3C)C2)ccc1Br.Cc1cc(C2=NOC(C)(c3cn(C)nc3C)C2)ccc1C(=O)CCC(=O)NCC(F)(F)F.Cc1cc(C=O)ccc1Br.Cc1cc(C=O)ccc1Br.NCC(=O)NCC(F)(F)F.

What is the InChIKey of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis(4-bromo-3-methylbenzaldehyde);3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;bis((NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine);4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?

The InChIKey is MTOLQXCBCMKGRU-ABHVYSGTSA-N. The full InChI is InChI=1S/C22H25F3N4O3.C16H18BrN3O.2C8H8BrNO.2C8H7BrO.C8H9F3N2.C4H7F3N2O/c1-13-9-15(18-10-21(3,32-28-18)17-11-29(4)27-14(17)2)5-6-16(13)19(30)7-8-20(31)26-12-22(23,24)25;1-10-7-12(5-6-14(10)17)15-8-16(3,21-19-15)13-9-20(4)18-11(13)2;2*1-6-4-7(5-10-11)2-3-8(6)9;2*1-6-4-7(5-10)2-3-8(6)9;1-5(8(9,10)11)7-4-13(3)12-6(7)2;5-4(6,7)2-9-3(10)1-8/h5-6,9,11H,7-8,10,12H2,1-4H3,(H,26,31);5-7,9H,8H2,1-4H3;2*2-5,11H,1H3;2*2-5H,1H3;4H,1H2,2-3H3;1-2,8H2,(H,9,10)/b;;2*10-5+;;;;.

What are the key properties of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis(4-bromo-3-methylbenzaldehyde);3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;bis((NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine);4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?

2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis(4-bromo-3-methylbenzaldehyde);3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;bis((NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine);4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole has a molecular weight of 1971.20 g/mol, XLogP of 19.76, 16 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis(4-bromo-3-methylbenzaldehyde);3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;bis((NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine);4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole is sourced from PubChem (CID 172953268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).