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

C20H17F3N2O4S — CID 18914507

IUPAC2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCc1ccccc1-c1c(-c2ccc(S(C)(=O)=O)cc2)nn(CC(=O)O)c1C(F)(F)F
InChIInChI=1S/C20H17F3N2O4S/c1-12-5-3-4-6-15(12)17-18(13-7-9-14(10-8-13)30(2,28)29)24-25(11-16(26)27)19(17)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyJJNOWUSGBZIEFQ-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.03
Rot. Bonds5

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

2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 18914507) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID18914507
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCc1ccccc1-c1c(-c2ccc(S(C)(=O)=O)cc2)nn(CC(=O)O)c1C(F)(F)F
InChIInChI=1S/C20H17F3N2O4S/c1-12-5-3-4-6-15(12)17-18(13-7-9-14(10-8-13)30(2,28)29)24-25(11-16(26)27)19(17)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyJJNOWUSGBZIEFQ-UHFFFAOYSA-N
XLogP4.03
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355899
3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
CID 19355926
2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914497
2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
CID 18914566
1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355927
2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 19355315
2-[3-(4-methylsulfonylphenyl)-4-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 19355366
2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19355827
2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid
CID 18914548
4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole
CID 19355192
2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67645347
4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355617

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 18914507) is 2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is Cc1ccccc1-c1c(-c2ccc(S(C)(=O)=O)cc2)nn(CC(=O)O)c1C(F)(F)F.
What is the InChIKey of 2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is JJNOWUSGBZIEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-12-5-3-4-6-15(12)17-18(13-7-9-14(10-8-13)30(2,28)29)24-25(11-16(26)27)19(17)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 438.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 18914507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).