4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid

C17H12F3N3O4S — CID 23394606

IUPAC4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid
SMILESNSOOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)26-27-28-21/h1-9H,21H2,(H,24,25)
InChIKeyGELHVKHFIBJKAQ-UHFFFAOYSA-N
MW411.36 g/mol
LogP4.09
Rot. Bonds6

About 4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid

4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid (PubChem CID 23394606) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is 4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid
PubChem CID23394606
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Name4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid
SMILESNSOOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)26-27-28-21/h1-9H,21H2,(H,24,25)
InChIKeyGELHVKHFIBJKAQ-UHFFFAOYSA-N
XLogP4.09
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol
CID 23394607
N-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide
CID 23394609
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
CID 71727532
4-[5-[4-(3,5-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 10412689
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 21090959
4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 18449039
[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
CID 22909681
S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine
CID 145117691
2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid
CID 58806632
[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine;hydrochloride
CID 21090957
N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide
CID 58955785
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid (CID 23394606) is 4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid is NSOOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid?
The InChIKey is GELHVKHFIBJKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)26-27-28-21/h1-9H,21H2,(H,24,25).
What are the key properties of 4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid?
4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid has a molecular weight of 411.36 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 23394606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).