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

C19H15F4N3O3S — CID 19355827

IUPAC2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nn(CC(N)=O)c2C(F)(F)F)cc1
InChIInChI=1S/C19H15F4N3O3S/c1-30(28,29)14-8-4-11(5-9-14)16-17(12-2-6-13(20)7-3-12)25-26(10-15(24)27)18(16)19(21,22)23/h2-9H,10H2,1H3,(H2,24,27)
InChIKeyWLYQPDLNBSEWEI-UHFFFAOYSA-N
MW441.41 g/mol
LogP3.26
Rot. Bonds5

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

2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19355827) has the molecular formula C19H15F4N3O3S and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19355827
Molecular FormulaC19H15F4N3O3S
Molecular Weight441.41 g/mol
Exact Mass441.08
IUPAC Name2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nn(CC(N)=O)c2C(F)(F)F)cc1
InChIInChI=1S/C19H15F4N3O3S/c1-30(28,29)14-8-4-11(5-9-14)16-17(12-2-6-13(20)7-3-12)25-26(10-15(24)27)18(16)19(21,22)23/h2-9H,10H2,1H3,(H2,24,27)
InChIKeyWLYQPDLNBSEWEI-UHFFFAOYSA-N
XLogP3.26
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19355827) is 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide is CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nn(CC(N)=O)c2C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is WLYQPDLNBSEWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O3S/c1-30(28,29)14-8-4-11(5-9-14)16-17(12-2-6-13(20)7-3-12)25-26(10-15(24)27)18(16)19(21,22)23/h2-9H,10H2,1H3,(H2,24,27).
What are the key properties of 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide?
2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 441.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19355827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).