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

C19H15F3N2O4S — CID 45484357

IUPAC2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C19H15F3N2O4S/c1-29(27,28)15-8-6-14(7-9-15)24-16(11-17(23-24)19(20,21)22)13-4-2-12(3-5-13)10-18(25)26/h2-9,11H,10H2,1H3,(H,25,26)
InChIKeyZNFSHPJLOPXBFG-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.59
Rot. Bonds5

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

2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid (PubChem CID 45484357) has the molecular formula C19H15F3N2O4S and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid
PubChem CID45484357
Molecular FormulaC19H15F3N2O4S
Molecular Weight424.40 g/mol
Exact Mass424.07
IUPAC Name2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C19H15F3N2O4S/c1-29(27,28)15-8-6-14(7-9-15)24-16(11-17(23-24)19(20,21)22)13-4-2-12(3-5-13)10-18(25)26/h2-9,11H,10H2,1H3,(H,25,26)
InChIKeyZNFSHPJLOPXBFG-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-(4-(Aminosulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)benzoic acid
CID 10047220
4-{5-(3-Tert-Butylphenyl)-1-[4-(Methylsulfonyl)phenyl]-1h-Pyrazol-3-Yl}benzoic Acid
CID 121225443
1-(4-(methylsulfonyl)phenyl)-5-p-tolyl-3-(trifluoromethyl)-1H-pyrazole
CID 10362365
4-[5-(3,5-Di-tert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic Acid
CID 90407674
(Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium
CID 45484365
4-[5-(3-Tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
CID 127048322
4-[5-(3-Tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
CID 127049314
5-(4-Carboxymethylphenyl)-1-(4-aminosulfonylphenyl)-3-trifluoromethyl-1H-pyrazole
CID 44537992
5-(4-Hydroxymethylphenyl)-1-(4-methanesulfonylphenyl)-3-trifluoromethyl-1H-pyrazole
CID 44589773
(Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium
CID 45484363
4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl](11C)benzoic acid
CID 56673329
2-[1-[(4-Fluorophenyl)-(4-methylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
CID 71625097

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid (CID 45484357) is 2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid?
The InChIKey is ZNFSHPJLOPXBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4S/c1-29(27,28)15-8-6-14(7-9-15)24-16(11-17(23-24)19(20,21)22)13-4-2-12(3-5-13)10-18(25)26/h2-9,11H,10H2,1H3,(H,25,26).
What are the key properties of 2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid?
2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid has a molecular weight of 424.40 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid is sourced from PubChem (CID 45484357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).