5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid

C18H14F4N2O4S — CID 117076422

IUPAC5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(-c2cn[nH]c2-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H13FN2O2S.C2HF3O2/c1-22(20,21)14-8-4-11(5-9-14)15-10-18-19-16(15)12-2-6-13(17)7-3-12;3-2(4,5)1(6)7/h2-10H,1H3,(H,18,19);(H,6,7)
InChIKeyUSMIDYYIPHZYMD-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.92
Rot. Bonds3

About 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid

5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid (PubChem CID 117076422) has the molecular formula C18H14F4N2O4S and a molecular weight of 430.38 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid
PubChem CID117076422
Molecular FormulaC18H14F4N2O4S
Molecular Weight430.38 g/mol
Exact Mass430.06
IUPAC Name5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(-c2cn[nH]c2-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H13FN2O2S.C2HF3O2/c1-22(20,21)14-8-4-11(5-9-14)15-10-18-19-16(15)12-2-6-13(17)7-3-12;3-2(4,5)1(6)7/h2-10H,1H3,(H,18,19);(H,6,7)
InChIKeyUSMIDYYIPHZYMD-UHFFFAOYSA-N
XLogP3.92
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid (CID 117076422) is 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(-c2cn[nH]c2-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid?
The InChIKey is USMIDYYIPHZYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S.C2HF3O2/c1-22(20,21)14-8-4-11(5-9-14)15-10-18-19-16(15)12-2-6-13(17)7-3-12;3-2(4,5)1(6)7/h2-10H,1H3,(H,18,19);(H,6,7).
What are the key properties of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid?
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid has a molecular weight of 430.38 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).