(2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate

C46H35Cl4F8N7O7 — CID 158621771

About (2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate

(2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate (PubChem CID 158621771) has the molecular formula C46H35Cl4F8N7O7 and a molecular weight of 1091.62 g/mol. Its IUPAC name is (2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: (2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
• PubChem CID: 158621771
• Molecular Formula: C46H35Cl4F8N7O7
• Molecular Weight: 1091.62 g/mol
• Exact Mass: 1089.12
• IUPAC Name: (2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
• SMILES: CCOC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2ccccc2Cl)c1C(F)(F)F.CCOC(=O)c1c(-c2c(F)cccc2Cl)noc1/C(=C/N(C)C)C(=O)C(F)(F)F.NNc1ccccc1Cl
• InChI: InChI=1S/C22H13Cl2F4N3O3.C18H15ClF4N2O4.C6H7ClN2/c1-2-33-21(32)17-18(16-13(24)7-5-8-14(16)25)30-34-19(17)11-10-29-31(20(11)22(26,27)28)15-9-4-3-6-12(15)23;1-4-28-17(27)13-14(12-10(19)6-5-7-11(12)20)24-29-15(13)9(8-25(2)3)16(26)18(21,22)23;7-5-3-1-2-4-6(5)9-8/h3-10H,2H2,1H3;5-8H,4H2,1-3H3;1-4,9H,8H2/b;9-8-
• InChIKey: HYBYMZOWAQXIJT-UVEFWQJBSA-N
• XLogP: 12.81
• TPSA: 180.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.62
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?

The IUPAC name of (2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate (CID 158621771) is (2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate.

What is the SMILES notation for (2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?

The canonical SMILES for (2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2ccccc2Cl)c1C(F)(F)F.CCOC(=O)c1c(-c2c(F)cccc2Cl)noc1/C(=C/N(C)C)C(=O)C(F)(F)F.NNc1ccccc1Cl.

What is the InChIKey of (2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?

The InChIKey is HYBYMZOWAQXIJT-UVEFWQJBSA-N. The full InChI is InChI=1S/C22H13Cl2F4N3O3.C18H15ClF4N2O4.C6H7ClN2/c1-2-33-21(32)17-18(16-13(24)7-5-8-14(16)25)30-34-19(17)11-10-29-31(20(11)22(26,27)28)15-9-4-3-6-12(15)23;1-4-28-17(27)13-14(12-10(19)6-5-7-11(12)20)24-29-15(13)9(8-25(2)3)16(26)18(21,22)23;7-5-3-1-2-4-6(5)9-8/h3-10H,2H2,1H3;5-8H,4H2,1-3H3;1-4,9H,8H2/b;9-8-;.

What are the key properties of (2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?

(2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate has a molecular weight of 1091.62 g/mol, XLogP of 12.81, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 158621771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).