[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate

C19H15F3N2O4S — CID 22909681

IUPAC[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H15F3N2O4S/c1-12(25)28-15-7-5-14(6-8-15)24-17(11-18(23-24)19(20,21)22)13-3-9-16(10-4-13)29(2,26)27/h3-11H,1-2H3
InChIKeyUSRGKGAQEIACLT-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.89
Rot. Bonds4

About [4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate

[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate (PubChem CID 22909681) has the molecular formula C19H15F3N2O4S and a molecular weight of 424.40 g/mol. Its IUPAC name is [4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
PubChem CID22909681
Molecular FormulaC19H15F3N2O4S
Molecular Weight424.40 g/mol
Exact Mass424.07
IUPAC Name[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H15F3N2O4S/c1-12(25)28-15-7-5-14(6-8-15)24-17(11-18(23-24)19(20,21)22)13-3-9-16(10-4-13)29(2,26)27/h3-11H,1-2H3
InChIKeyUSRGKGAQEIACLT-UHFFFAOYSA-N
XLogP3.89
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate
CID 54166249
N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 11794986
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylacetamide
CID 10364984
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]sulfonylethanol
CID 54319002
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 21090959
[4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 86603874
(1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium
CID 118244212
1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 10523251
3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 135848011
5-(4-methoxyphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole
CID 57334325
[3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58612406

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate?
The IUPAC name of [4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate (CID 22909681) is [4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate?
The canonical SMILES for [4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate is CC(=O)Oc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of [4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate?
The InChIKey is USRGKGAQEIACLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4S/c1-12(25)28-15-7-5-14(6-8-15)24-17(11-18(23-24)19(20,21)22)13-3-9-16(10-4-13)29(2,26)27/h3-11H,1-2H3.
What are the key properties of [4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate?
[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate has a molecular weight of 424.40 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate is sourced from PubChem (CID 22909681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).