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

C19H17F3N4O3S — CID 23394609

IUPACN-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OOSN)cc2)cc1
InChIInChI=1S/C19H17F3N4O3S/c1-12(27)25(2)14-5-3-13(4-6-14)17-11-18(19(20,21)22)24-26(17)15-7-9-16(10-8-15)28-29-30-23/h3-11H,23H2,1-2H3
InChIKeyPQCCDGWEDWORIA-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.37
Rot. Bonds6

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

N-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide (PubChem CID 23394609) has the molecular formula C19H17F3N4O3S and a molecular weight of 438.43 g/mol. Its IUPAC name is N-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide
PubChem CID23394609
Molecular FormulaC19H17F3N4O3S
Molecular Weight438.43 g/mol
Exact Mass438.10
IUPAC NameN-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OOSN)cc2)cc1
InChIInChI=1S/C19H17F3N4O3S/c1-12(27)25(2)14-5-3-13(4-6-14)17-11-18(19(20,21)22)24-26(17)15-7-9-16(10-8-15)28-29-30-23/h3-11H,23H2,1-2H3
InChIKeyPQCCDGWEDWORIA-UHFFFAOYSA-N
XLogP4.37
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
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'}

Analyze N-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid
CID 23394606
[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol
CID 23394607
[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
CID 22909681
N-methyl-N-[3-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide
CID 22315543
N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide
CID 58955785
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
CID 71727532
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 21090959
[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine;hydrochloride
CID 21090957
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737
N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide
CID 58806583
2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid
CID 58806632
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide
CID 58806574

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide (CID 23394609) is N-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OOSN)cc2)cc1.
What is the InChIKey of N-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide?
The InChIKey is PQCCDGWEDWORIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3S/c1-12(27)25(2)14-5-3-13(4-6-14)17-11-18(19(20,21)22)24-26(17)15-7-9-16(10-8-15)28-29-30-23/h3-11H,23H2,1-2H3.
What are the key properties of N-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide?
N-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide has a molecular weight of 438.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide is sourced from PubChem (CID 23394609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).