N-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide

C21H19F4N3O3S — CID 142667759

IUPACN-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCCNC(=O)Cn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C21H19F4N3O3S/c1-3-26-17(29)12-28-20(21(23,24)25)18(13-4-8-15(22)9-5-13)19(27-28)14-6-10-16(11-7-14)32(2,30)31/h4-11H,3,12H2,1-2H3,(H,26,29)
InChIKeyNGDDYKDGGOVSQK-UHFFFAOYSA-N
MW469.46 g/mol
LogP3.91
Rot. Bonds6

About N-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide

N-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 142667759) has the molecular formula C21H19F4N3O3S and a molecular weight of 469.46 g/mol. Its IUPAC name is N-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID142667759
Molecular FormulaC21H19F4N3O3S
Molecular Weight469.46 g/mol
Exact Mass469.11
IUPAC NameN-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCCNC(=O)Cn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C21H19F4N3O3S/c1-3-26-17(29)12-28-20(21(23,24)25)18(13-4-8-15(22)9-5-13)19(27-28)14-6-10-16(11-7-14)32(2,30)31/h4-11H,3,12H2,1-2H3,(H,26,29)
InChIKeyNGDDYKDGGOVSQK-UHFFFAOYSA-N
XLogP3.91
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 142667759) is N-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide is CCNC(=O)Cn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F.
What is the InChIKey of N-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is NGDDYKDGGOVSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3S/c1-3-26-17(29)12-28-20(21(23,24)25)18(13-4-8-15(22)9-5-13)19(27-28)14-6-10-16(11-7-14)32(2,30)31/h4-11H,3,12H2,1-2H3,(H,26,29).
What are the key properties of N-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 469.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 142667759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).