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

C20H17F3N2O4S — CID 18914567

IUPAC2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CC(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O4S/c1-12-3-5-13(6-4-12)17-18(14-7-9-15(10-8-14)30(2,28)29)24-25(11-16(26)27)19(17)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyWKOMMQDCQCGJSZ-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.03
Rot. Bonds5

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

2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 18914567) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID18914567
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CC(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O4S/c1-12-3-5-13(6-4-12)17-18(14-7-9-15(10-8-14)30(2,28)29)24-25(11-16(26)27)19(17)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyWKOMMQDCQCGJSZ-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 18914567) is 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CC(=O)O)c2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is WKOMMQDCQCGJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-12-3-5-13(6-4-12)17-18(14-7-9-15(10-8-14)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-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-(4-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-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 18914567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).