2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-formylbenzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;ethyl 2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoate

C102H101Br3F6N24O13 — CID 172956106

About 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-formylbenzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;ethyl 2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoate

2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-formylbenzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;ethyl 2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoate (PubChem CID 172956106) has the molecular formula C102H101Br3F6N24O13 and a molecular weight of 2224.78 g/mol. Its IUPAC name is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-formylbenzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;ethyl 2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoate.

Molecular Properties

• Compound Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-formylbenzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;ethyl 2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoate
• PubChem CID: 172956106
• Molecular Formula: C102H101Br3F6N24O13
• Molecular Weight: 2224.78 g/mol
• Exact Mass: 2220.54
• IUPAC Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-formylbenzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;ethyl 2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoate
• SMILES: C=C(C)c1cc(C)nn1C.CCOC(=O)c1ccc(C2=NOC(C)(c3cc(C)nn3C)C2)cc1C#N.Cc1cc(C2(C)CC(c3ccc(Br)c(C#N)c3)=NO2)n(C)n1.Cc1cc(C2(C)CC(c3ccc(C(=O)CCC(=O)NCC(F)(F)F)c(C#N)c3)=NO2)n(C)n1.Cc1cc(C2(C)CC(c3ccc(C(=O)O)c(C#N)c3)=NO2)n(C)n1.N#Cc1cc(/C=N/O)ccc1Br.N#Cc1cc(C=O)ccc1Br.NCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C22H22F3N5O3.C19H20N4O3.C17H16N4O3.C16H15BrN4O.C8H5BrN2O.C8H4BrNO.C8H12N2.C4H7F3N2O/c1-13-8-19(30(3)28-13)21(2)10-17(29-33-21)14-4-5-16(15(9-14)11-26)18(31)6-7-20(32)27-12-22(23,24)25;1-5-25-18(24)15-7-6-13(9-14(15)11-20)16-10-19(3,26-22-16)17-8-12(2)21-23(17)4;1-10-6-15(21(3)19-10)17(2)8-14(20-24-17)11-4-5-13(16(22)23)12(7-11)9-18;1-10-6-15(21(3)19-10)16(2)8-14(20-22-16)11-4-5-13(17)12(7-11)9-18;9-8-2-1-6(5-11-12)3-7(8)4-10;9-8-2-1-6(5-11)3-7(8)4-10;1-6(2)8-5-7(3)9-10(8)4;5-4(6,7)2-9-3(10)1-8/h4-5,8-9H,6-7,10,12H2,1-3H3,(H,27,32);6-9H,5,10H2,1-4H3;4-7H,8H2,1-3H3,(H,22,23);4-7H,8H2,1-3H3;1-3,5,12H;1-3,5H;5H,1H2,2-4H3;1-2,8H2,(H,9,10)/b;;;;11-5+
• InChIKey: JARARQIPXFIYJJ-PVOSATHNSA-N
• XLogP: 17.49
• TPSA: 532.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2224.78
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

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;2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-formylbenzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;ethyl 2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoate?

The IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-formylbenzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;ethyl 2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoate (CID 172956106) is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-formylbenzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;ethyl 2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoate.

What is the SMILES notation for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-formylbenzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;ethyl 2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoate?

The canonical SMILES for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-formylbenzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;ethyl 2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoate is C=C(C)c1cc(C)nn1C.CCOC(=O)c1ccc(C2=NOC(C)(c3cc(C)nn3C)C2)cc1C#N.Cc1cc(C2(C)CC(c3ccc(Br)c(C#N)c3)=NO2)n(C)n1.Cc1cc(C2(C)CC(c3ccc(C(=O)CCC(=O)NCC(F)(F)F)c(C#N)c3)=NO2)n(C)n1.Cc1cc(C2(C)CC(c3ccc(C(=O)O)c(C#N)c3)=NO2)n(C)n1.N#Cc1cc(/C=N/O)ccc1Br.N#Cc1cc(C=O)ccc1Br.NCC(=O)NCC(F)(F)F.

What is the InChIKey of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-formylbenzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;ethyl 2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoate?

The InChIKey is JARARQIPXFIYJJ-PVOSATHNSA-N. The full InChI is InChI=1S/C22H22F3N5O3.C19H20N4O3.C17H16N4O3.C16H15BrN4O.C8H5BrN2O.C8H4BrNO.C8H12N2.C4H7F3N2O/c1-13-8-19(30(3)28-13)21(2)10-17(29-33-21)14-4-5-16(15(9-14)11-26)18(31)6-7-20(32)27-12-22(23,24)25;1-5-25-18(24)15-7-6-13(9-14(15)11-20)16-10-19(3,26-22-16)17-8-12(2)21-23(17)4;1-10-6-15(21(3)19-10)17(2)8-14(20-24-17)11-4-5-13(16(22)23)12(7-11)9-18;1-10-6-15(21(3)19-10)16(2)8-14(20-22-16)11-4-5-13(17)12(7-11)9-18;9-8-2-1-6(5-11-12)3-7(8)4-10;9-8-2-1-6(5-11)3-7(8)4-10;1-6(2)8-5-7(3)9-10(8)4;5-4(6,7)2-9-3(10)1-8/h4-5,8-9H,6-7,10,12H2,1-3H3,(H,27,32);6-9H,5,10H2,1-4H3;4-7H,8H2,1-3H3,(H,22,23);4-7H,8H2,1-3H3;1-3,5,12H;1-3,5H;5H,1H2,2-4H3;1-2,8H2,(H,9,10)/b;;;;11-5+;;;.

What are the key properties of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-formylbenzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;ethyl 2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoate?

2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-formylbenzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;ethyl 2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoate has a molecular weight of 2224.78 g/mol, XLogP of 17.49, 21 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-formylbenzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;ethyl 2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 172956106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).