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

C21H18F4N2O4S — CID 10298875

IUPAC2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C21H18F4N2O4S/c1-3-16(20(28)29)27-19(21(23,24)25)17(12-4-8-14(22)9-5-12)18(26-27)13-6-10-15(11-7-13)32(2,30)31/h4-11,16H,3H2,1-2H3,(H,28,29)
InChIKeyWDPRCRVJRUYBFH-UHFFFAOYSA-N
MW470.44 g/mol
LogP4.81
Rot. Bonds6

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

2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 10298875) has the molecular formula C21H18F4N2O4S and a molecular weight of 470.44 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID10298875
Molecular FormulaC21H18F4N2O4S
Molecular Weight470.44 g/mol
Exact Mass470.09
IUPAC Name2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C21H18F4N2O4S/c1-3-16(20(28)29)27-19(21(23,24)25)17(12-4-8-14(22)9-5-12)18(26-27)13-6-10-15(11-7-13)32(2,30)31/h4-11,16H,3H2,1-2H3,(H,28,29)
InChIKeyWDPRCRVJRUYBFH-UHFFFAOYSA-N
XLogP4.81
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 54.81
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]butanoic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 10298875) is 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid is CCC(C(=O)O)n1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F.
What is the InChIKey of 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is WDPRCRVJRUYBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O4S/c1-3-16(20(28)29)27-19(21(23,24)25)17(12-4-8-14(22)9-5-12)18(26-27)13-6-10-15(11-7-13)32(2,30)31/h4-11,16H,3H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 470.44 g/mol, XLogP of 4.81, 6 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]butanoic acid is sourced from PubChem (CID 10298875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).