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

C19H14F4N2O4S — CID 15340919

IUPAC2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(-c2nn(CC(=O)O)c(C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H14F4N2O4S/c1-30(28,29)14-8-4-12(5-9-14)17-16(11-2-6-13(20)7-3-11)18(19(21,22)23)25(24-17)10-15(26)27/h2-9H,10H2,1H3,(H,26,27)
InChIKeyXSKIKYKVKLDCQC-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.86
Rot. Bonds5

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

2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 15340919) has the molecular formula C19H14F4N2O4S and a molecular weight of 442.39 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID15340919
Molecular FormulaC19H14F4N2O4S
Molecular Weight442.39 g/mol
Exact Mass442.06
IUPAC Name2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(-c2nn(CC(=O)O)c(C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H14F4N2O4S/c1-30(28,29)14-8-4-12(5-9-14)17-16(11-2-6-13(20)7-3-11)18(19(21,22)23)25(24-17)10-15(26)27/h2-9H,10H2,1H3,(H,26,27)
InChIKeyXSKIKYKVKLDCQC-UHFFFAOYSA-N
XLogP3.86
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 15340919) is 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is CS(=O)(=O)c1ccc(-c2nn(CC(=O)O)c(C(F)(F)F)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is XSKIKYKVKLDCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N2O4S/c1-30(28,29)14-8-4-12(5-9-14)17-16(11-2-6-13(20)7-3-11)18(19(21,22)23)25(24-17)10-15(26)27/h2-9H,10H2,1H3,(H,26,27).
What are the key properties of 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 442.39 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 15340919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).