4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid

C100H76F4N16O16 — CID 172964153

IUPAC4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid
SMILESCc1cc(F)c(F)c(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)c1F.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)c(F)c1.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)cc1.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H17F3N4O4.C25H19FN4O4.2C25H20N4O4/c1-13-10-19(26)21(28)23(20(13)27)30-29-11-17-12-32(18-8-6-16(7-9-18)25(35)36)31-22(17)14-2-4-15(5-3-14)24(33)34;1-15-2-11-22(21(26)12-15)28-27-13-19-14-30(20-9-7-18(8-10-20)25(33)34)29-23(19)16-3-5-17(6-4-16)24(31)32;2*1-16-2-10-21(11-3-16)27-26-14-20-15-29(22-12-8-19(9-13-22)25(32)33)28-23(20)17-4-6-18(7-5-17)24(30)31/h2-12,30H,1H3,(H,33,34)(H,35,36);2-14,28H,1H3,(H,31,32)(H,33,34);2*2-15,27H,1H3,(H,30,31)(H,32,33)/b29-11+;27-13+;2*26-14+
InChIKeyATTDKFOZQGTGNX-OIGRUXPESA-N
MW1833.80 g/mol
LogP19.32
Rot. Bonds28

About 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid

4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid (PubChem CID 172964153) has the molecular formula C100H76F4N16O16 and a molecular weight of 1833.80 g/mol. Its IUPAC name is 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid
PubChem CID172964153
Molecular FormulaC100H76F4N16O16
Molecular Weight1833.80 g/mol
Exact Mass1832.56
IUPAC Name4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid
SMILESCc1cc(F)c(F)c(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)c1F.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)c(F)c1.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)cc1.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H17F3N4O4.C25H19FN4O4.2C25H20N4O4/c1-13-10-19(26)21(28)23(20(13)27)30-29-11-17-12-32(18-8-6-16(7-9-18)25(35)36)31-22(17)14-2-4-15(5-3-14)24(33)34;1-15-2-11-22(21(26)12-15)28-27-13-19-14-30(20-9-7-18(8-10-20)25(33)34)29-23(19)16-3-5-17(6-4-16)24(31)32;2*1-16-2-10-21(11-3-16)27-26-14-20-15-29(22-12-8-19(9-13-22)25(32)33)28-23(20)17-4-6-18(7-5-17)24(30)31/h2-12,30H,1H3,(H,33,34)(H,35,36);2-14,28H,1H3,(H,31,32)(H,33,34);2*2-15,27H,1H3,(H,30,31)(H,32,33)/b29-11+;27-13+;2*26-14+
InChIKeyATTDKFOZQGTGNX-OIGRUXPESA-N
XLogP19.32
TPSA467.24 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001833.80
LogP ≤ 519.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid (CID 172964153) is 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid is Cc1cc(F)c(F)c(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)c1F.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)c(F)c1.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)cc1.Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid?
The InChIKey is ATTDKFOZQGTGNX-OIGRUXPESA-N. The full InChI is InChI=1S/C25H17F3N4O4.C25H19FN4O4.2C25H20N4O4/c1-13-10-19(26)21(28)23(20(13)27)30-29-11-17-12-32(18-8-6-16(7-9-18)25(35)36)31-22(17)14-2-4-15(5-3-14)24(33)34;1-15-2-11-22(21(26)12-15)28-27-13-19-14-30(20-9-7-18(8-10-20)25(33)34)29-23(19)16-3-5-17(6-4-16)24(31)32;2*1-16-2-10-21(11-3-16)27-26-14-20-15-29(22-12-8-19(9-13-22)25(32)33)28-23(20)17-4-6-18(7-5-17)24(30)31/h2-12,30H,1H3,(H,33,34)(H,35,36);2-14,28H,1H3,(H,31,32)(H,33,34);2*2-15,27H,1H3,(H,30,31)(H,32,33)/b29-11+;27-13+;2*26-14+.
What are the key properties of 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid?
4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid has a molecular weight of 1833.80 g/mol, XLogP of 19.32, 28 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 172964153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).