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

C24H17F3N4O4S — CID 169489491

IUPAC4-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H17F3N4O4S/c25-24(26,27)19-10-12-20(13-11-19)31-15-18(14-28-30-36(34,35)21-4-2-1-3-5-21)22(29-31)16-6-8-17(9-7-16)23(32)33/h1-15,30H,(H,32,33)/b28-14+
InChIKeyIWTQTCQQBKGXDM-CCVNUDIWSA-N
MW514.49 g/mol
LogP4.57
Rot. Bonds7

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

4-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 169489491) has the molecular formula C24H17F3N4O4S and a molecular weight of 514.49 g/mol. Its IUPAC name is 4-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
PubChem CID169489491
Molecular FormulaC24H17F3N4O4S
Molecular Weight514.49 g/mol
Exact Mass514.09
IUPAC Name4-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H17F3N4O4S/c25-24(26,27)19-10-12-20(13-11-19)31-15-18(14-28-30-36(34,35)21-4-2-1-3-5-21)22(29-31)16-6-8-17(9-7-16)23(32)33/h1-15,30H,(H,32,33)/b28-14+
InChIKeyIWTQTCQQBKGXDM-CCVNUDIWSA-N
XLogP4.57
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 54.57
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)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (CID 169489491) is 4-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is IWTQTCQQBKGXDM-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H17F3N4O4S/c25-24(26,27)19-10-12-20(13-11-19)31-15-18(14-28-30-36(34,35)21-4-2-1-3-5-21)22(29-31)16-6-8-17(9-7-16)23(32)33/h1-15,30H,(H,32,33)/b28-14+.
What are the key properties of 4-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
4-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 514.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 169489491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).