4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid)

C101H83F7N16O8 — CID 172939379

About 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid)

4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid) (PubChem CID 172939379) has the molecular formula C101H83F7N16O8 and a molecular weight of 1781.86 g/mol. Its IUPAC name is 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid).

Molecular Properties

• Compound Name: 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid)
• PubChem CID: 172939379
• Molecular Formula: C101H83F7N16O8
• Molecular Weight: 1781.86 g/mol
• Exact Mass: 1780.65
• IUPAC Name: 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid)
• SMILES: Cc1cc(-c2nn(-c3ccc(C(=O)O)cc3)cc2/C=N/Nc2ccccc2F)cc(C(F)(F)F)c1.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2cc(C)cc(C(F)(F)F)c2)cc1.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2cccc(C)c2)cc1.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2cccc(C)c2)cc1
• InChI: InChI=1S/C26H21F3N4O2.C25H18F4N4O2.2C25H22N4O2/c1-16-3-7-22(8-4-16)31-30-14-20-15-33(23-9-5-18(6-10-23)25(34)35)32-24(20)19-11-17(2)12-21(13-19)26(27,28)29;1-15-10-17(12-19(11-15)25(27,28)29)23-18(13-30-31-22-5-3-2-4-21(22)26)14-33(32-23)20-8-6-16(7-9-20)24(34)35;2*1-17-6-10-22(11-7-17)27-26-15-21-16-29(23-12-8-19(9-13-23)25(30)31)28-24(21)20-5-3-4-18(2)14-20/h3-15,31H,1-2H3,(H,34,35);2-14,31H,1H3,(H,34,35);2*3-16,27H,1-2H3,(H,30,31)/b30-14+;30-13+;2*26-15+
• InChIKey: DFAQFKGRUYYATI-CSIAVQORSA-N
• XLogP: 23.07
• TPSA: 318.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1781.86
LogP ≤ 5	23.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid)?

The IUPAC name of 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid) (CID 172939379) is 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid).

What is the SMILES notation for 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid)?

The canonical SMILES for 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid) is Cc1cc(-c2nn(-c3ccc(C(=O)O)cc3)cc2/C=N/Nc2ccccc2F)cc(C(F)(F)F)c1.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2cc(C)cc(C(F)(F)F)c2)cc1.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2cccc(C)c2)cc1.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2cccc(C)c2)cc1.

What is the InChIKey of 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid)?

The InChIKey is DFAQFKGRUYYATI-CSIAVQORSA-N. The full InChI is InChI=1S/C26H21F3N4O2.C25H18F4N4O2.2C25H22N4O2/c1-16-3-7-22(8-4-16)31-30-14-20-15-33(23-9-5-18(6-10-23)25(34)35)32-24(20)19-11-17(2)12-21(13-19)26(27,28)29;1-15-10-17(12-19(11-15)25(27,28)29)23-18(13-30-31-22-5-3-2-4-21(22)26)14-33(32-23)20-8-6-16(7-9-20)24(34)35;2*1-17-6-10-22(11-7-17)27-26-15-21-16-29(23-12-8-19(9-13-23)25(30)31)28-24(21)20-5-3-4-18(2)14-20/h3-15,31H,1-2H3,(H,34,35);2-14,31H,1H3,(H,34,35);2*3-16,27H,1-2H3,(H,30,31)/b30-14+;30-13+;2*26-15+.

What are the key properties of 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid)?

4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid) has a molecular weight of 1781.86 g/mol, XLogP of 23.07, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid) is sourced from PubChem (CID 172939379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).