2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid

C19H15F3N2O4S — CID 18914546

IUPAC2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(-c2nn(CC(=O)O)c(C(F)(F)F)c2-c2ccccc2)cc1
InChIInChI=1S/C19H15F3N2O4S/c1-29(27,28)14-9-7-13(8-10-14)17-16(12-5-3-2-4-6-12)18(19(20,21)22)24(23-17)11-15(25)26/h2-10H,11H2,1H3,(H,25,26)
InChIKeyZXCFNRQTEYCCNZ-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.72
Rot. Bonds5

About 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid

2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 18914546) has the molecular formula C19H15F3N2O4S and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID18914546
Molecular FormulaC19H15F3N2O4S
Molecular Weight424.40 g/mol
Exact Mass424.07
IUPAC Name2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(-c2nn(CC(=O)O)c(C(F)(F)F)c2-c2ccccc2)cc1
InChIInChI=1S/C19H15F3N2O4S/c1-29(27,28)14-9-7-13(8-10-14)17-16(12-5-3-2-4-6-12)18(19(20,21)22)24(23-17)11-15(25)26/h2-10H,11H2,1H3,(H,25,26)
InChIKeyZXCFNRQTEYCCNZ-UHFFFAOYSA-N
XLogP3.72
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 18914546) is 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is CS(=O)(=O)c1ccc(-c2nn(CC(=O)O)c(C(F)(F)F)c2-c2ccccc2)cc1.
What is the InChIKey of 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is ZXCFNRQTEYCCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4S/c1-29(27,28)14-9-7-13(8-10-14)17-16(12-5-3-2-4-6-12)18(19(20,21)22)24(23-17)11-15(25)26/h2-10H,11H2,1H3,(H,25,26).
What are the key properties of 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 424.40 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 18914546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).