4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

C25H19F3N4O4S — CID 169489525

IUPAC4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H19F3N4O4S/c1-16-2-12-22(13-3-16)37(35,36)31-29-14-19-15-32(21-10-8-20(9-11-21)25(26,27)28)30-23(19)17-4-6-18(7-5-17)24(33)34/h2-15,31H,1H3,(H,33,34)/b29-14+
InChIKeyCICGLNUYBFARJS-IPPBACCNSA-N
MW528.51 g/mol
LogP4.88
Rot. Bonds7

About 4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 169489525) has the molecular formula C25H19F3N4O4S and a molecular weight of 528.51 g/mol. Its IUPAC name is 4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
PubChem CID169489525
Molecular FormulaC25H19F3N4O4S
Molecular Weight528.51 g/mol
Exact Mass528.11
IUPAC Name4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H19F3N4O4S/c1-16-2-12-22(13-3-16)37(35,36)31-29-14-19-15-32(21-10-8-20(9-11-21)25(26,27)28)30-23(19)17-4-6-18(7-5-17)24(33)34/h2-15,31H,1H3,(H,33,34)/b29-14+
InChIKeyCICGLNUYBFARJS-IPPBACCNSA-N
XLogP4.88
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (CID 169489525) is 4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is Cc1ccc(S(=O)(=O)N/N=C/c2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is CICGLNUYBFARJS-IPPBACCNSA-N. The full InChI is InChI=1S/C25H19F3N4O4S/c1-16-2-12-22(13-3-16)37(35,36)31-29-14-19-15-32(21-10-8-20(9-11-21)25(26,27)28)30-23(19)17-4-6-18(7-5-17)24(33)34/h2-15,31H,1H3,(H,33,34)/b29-14+.
What are the key properties of 4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 528.51 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 169489525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).