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

C104H80F16N16O8 — CID 172917838

IUPAC4-[4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid);4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
SMILESCc1cc(-c2nn(-c3ccc(C(=O)O)cc3)cc2/C=N/Nc2c(F)c(C)cc(F)c2F)cc(C(F)(F)F)c1.Cc1cc(-c2nn(-c3ccc(C(=O)O)cc3)cc2/C=N/Nc2ccc(F)c(C)c2)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-c2cc(C)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H18F6N4O2.C26H20F4N4O2.2C26H21F3N4O2/c1-13-7-16(10-18(8-13)26(30,31)32)23-17(11-33-34-24-21(28)14(2)9-20(27)22(24)29)12-36(35-23)19-5-3-15(4-6-19)25(37)38;1-15-9-18(12-20(10-15)26(28,29)30)24-19(13-31-32-21-5-8-23(27)16(2)11-21)14-34(33-24)22-6-3-17(4-7-22)25(35)36;2*1-16-3-7-22(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/h3-12,34H,1-2H3,(H,37,38);3-14,32H,1-2H3,(H,35,36);2*3-15,31H,1-2H3,(H,34,35)/b33-11+;31-13+;2*30-14+
InChIKeyCIMSWCVKTRBALV-WKUDWNAHSA-N
MW1985.86 g/mol
LogP25.83
Rot. Bonds24

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

4-[4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid);4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid (PubChem CID 172917838) has the molecular formula C104H80F16N16O8 and a molecular weight of 1985.86 g/mol. Its IUPAC name is 4-[4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid);4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid);4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
PubChem CID172917838
Molecular FormulaC104H80F16N16O8
Molecular Weight1985.86 g/mol
Exact Mass1984.61
IUPAC Name4-[4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid);4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
SMILESCc1cc(-c2nn(-c3ccc(C(=O)O)cc3)cc2/C=N/Nc2c(F)c(C)cc(F)c2F)cc(C(F)(F)F)c1.Cc1cc(-c2nn(-c3ccc(C(=O)O)cc3)cc2/C=N/Nc2ccc(F)c(C)c2)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-c2cc(C)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H18F6N4O2.C26H20F4N4O2.2C26H21F3N4O2/c1-13-7-16(10-18(8-13)26(30,31)32)23-17(11-33-34-24-21(28)14(2)9-20(27)22(24)29)12-36(35-23)19-5-3-15(4-6-19)25(37)38;1-15-9-18(12-20(10-15)26(28,29)30)24-19(13-31-32-21-5-8-23(27)16(2)11-21)14-34(33-24)22-6-3-17(4-7-22)25(35)36;2*1-16-3-7-22(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/h3-12,34H,1-2H3,(H,37,38);3-14,32H,1-2H3,(H,35,36);2*3-15,31H,1-2H3,(H,34,35)/b33-11+;31-13+;2*30-14+
InChIKeyCIMSWCVKTRBALV-WKUDWNAHSA-N
XLogP25.83
TPSA318.04 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001985.86
LogP ≤ 525.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

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

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Related Compounds

4-[3-(2,4-difluorophenyl)-4-[(E)-(phenylhydrazinylidene)methyl]pyrazol-1-yl]benzoic acid
CID 145983037
4-[4-[[3-Fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
CID 164617428
4-[4-[[3,5-Bis(trifluoromethyl)anilino]methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 137636610
4-[(2E)-2-[[1-(4-carboxyphenyl)-3-phenylpyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
CID 137643879
4-[4-[[4-Fluoro-3-(trifluoromethyl)anilino]methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 137648634
4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 137650142
4-[4-[(4-Fluoro-3-methylanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 137654879
4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 137659381
4-[3-(2,4-difluorophenyl)-4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 145982831
3-[(2E)-2-[[1-(4-carboxyphenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
CID 145982875
4-[3-(2,4-difluorophenyl)-4-[(E)-[(3-fluorophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 145982892
4-[3-(3,4-difluorophenyl)-4-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 145982898

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid);4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid);4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid (CID 172917838) is 4-[4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid);4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid);4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid);4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid is Cc1cc(-c2nn(-c3ccc(C(=O)O)cc3)cc2/C=N/Nc2c(F)c(C)cc(F)c2F)cc(C(F)(F)F)c1.Cc1cc(-c2nn(-c3ccc(C(=O)O)cc3)cc2/C=N/Nc2ccc(F)c(C)c2)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-c2cc(C)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid);4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
The InChIKey is CIMSWCVKTRBALV-WKUDWNAHSA-N. The full InChI is InChI=1S/C26H18F6N4O2.C26H20F4N4O2.2C26H21F3N4O2/c1-13-7-16(10-18(8-13)26(30,31)32)23-17(11-33-34-24-21(28)14(2)9-20(27)22(24)29)12-36(35-23)19-5-3-15(4-6-19)25(37)38;1-15-9-18(12-20(10-15)26(28,29)30)24-19(13-31-32-21-5-8-23(27)16(2)11-21)14-34(33-24)22-6-3-17(4-7-22)25(35)36;2*1-16-3-7-22(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/h3-12,34H,1-2H3,(H,37,38);3-14,32H,1-2H3,(H,35,36);2*3-15,31H,1-2H3,(H,34,35)/b33-11+;31-13+;2*30-14+.
What are the key properties of 4-[4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid);4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
4-[4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid);4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid has a molecular weight of 1985.86 g/mol, XLogP of 25.83, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-[(4-fluoro-3-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid);4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 172917838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).