[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol

C17H14F3N3O3S — CID 23394607

IUPAC[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol
SMILESNSOOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CO)cc2)cc1
InChIInChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-15(12-3-1-11(10-24)2-4-12)23(22-16)13-5-7-14(8-6-13)25-26-27-21/h1-9,24H,10,21H2
InChIKeyVHDQZBIFOUZWNF-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.88
Rot. Bonds6

About [4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol

[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol (PubChem CID 23394607) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is [4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol
PubChem CID23394607
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Name[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol
SMILESNSOOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CO)cc2)cc1
InChIInChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-15(12-3-1-11(10-24)2-4-12)23(22-16)13-5-7-14(8-6-13)25-26-27-21/h1-9,24H,10,21H2
InChIKeyVHDQZBIFOUZWNF-UHFFFAOYSA-N
XLogP3.88
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.88
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]benzoic acid
CID 23394606
N-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide
CID 23394609
[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine;hydrochloride
CID 21090957
[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 21090692
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
CID 71727532
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 21090959
2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine
CID 21090708
N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide
CID 58806583
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]sulfonylethanol
CID 54319002
S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine
CID 145117691
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide
CID 58806574
2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol
CID 58806663

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol?
The IUPAC name of [4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol (CID 23394607) is [4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol.
What is the SMILES notation for [4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol?
The canonical SMILES for [4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol is NSOOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CO)cc2)cc1.
What is the InChIKey of [4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol?
The InChIKey is VHDQZBIFOUZWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-15(12-3-1-11(10-24)2-4-12)23(22-16)13-5-7-14(8-6-13)25-26-27-21/h1-9,24H,10,21H2.
What are the key properties of [4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol?
[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol has a molecular weight of 397.38 g/mol, XLogP of 3.88, 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]phenyl]methanol is sourced from PubChem (CID 23394607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).