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

C25H19F4N3O3S — CID 10118686

IUPAC2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
SMILESCS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccccc3)c(C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H19F4N3O3S/c1-36(34,35)20-13-9-17(10-14-20)23-22(16-7-11-18(26)12-8-16)24(25(27,28)29)32(31-23)15-21(33)30-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,30,33)
InChIKeyYRVHNSYUGHFPFQ-UHFFFAOYSA-N
MW517.50 g/mol
LogP5.42
Rot. Bonds6

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

2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide (PubChem CID 10118686) has the molecular formula C25H19F4N3O3S and a molecular weight of 517.50 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
PubChem CID10118686
Molecular FormulaC25H19F4N3O3S
Molecular Weight517.50 g/mol
Exact Mass517.11
IUPAC Name2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
SMILESCS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccccc3)c(C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H19F4N3O3S/c1-36(34,35)20-13-9-17(10-14-20)23-22(16-7-11-18(26)12-8-16)24(25(27,28)29)32(31-23)15-21(33)30-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,30,33)
InChIKeyYRVHNSYUGHFPFQ-UHFFFAOYSA-N
XLogP5.42
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 55.42
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]-N-phenylacetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide (CID 10118686) is 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide is CS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccccc3)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]-N-phenylacetamide?
The InChIKey is YRVHNSYUGHFPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O3S/c1-36(34,35)20-13-9-17(10-14-20)23-22(16-7-11-18(26)12-8-16)24(25(27,28)29)32(31-23)15-21(33)30-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,30,33).
What are the key properties of 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide?
2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide has a molecular weight of 517.50 g/mol, XLogP of 5.42, 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]-N-phenylacetamide is sourced from PubChem (CID 10118686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).