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

C24H19F3N4O3S — CID 19355315

IUPAC2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccncc3)nn(CC(=O)Nc3ccccc3)c2C(F)(F)F)cc1
InChIInChI=1S/C24H19F3N4O3S/c1-35(33,34)19-9-7-16(8-10-19)21-22(17-11-13-28-14-12-17)30-31(23(21)24(25,26)27)15-20(32)29-18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,29,32)
InChIKeyMYKNFCJJVVNEDJ-UHFFFAOYSA-N
MW500.50 g/mol
LogP4.67
Rot. Bonds6

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

2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide (PubChem CID 19355315) has the molecular formula C24H19F3N4O3S and a molecular weight of 500.50 g/mol. Its IUPAC name is 2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
PubChem CID19355315
Molecular FormulaC24H19F3N4O3S
Molecular Weight500.50 g/mol
Exact Mass500.11
IUPAC Name2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccncc3)nn(CC(=O)Nc3ccccc3)c2C(F)(F)F)cc1
InChIInChI=1S/C24H19F3N4O3S/c1-35(33,34)19-9-7-16(8-10-19)21-22(17-11-13-28-14-12-17)30-31(23(21)24(25,26)27)15-20(32)29-18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,29,32)
InChIKeyMYKNFCJJVVNEDJ-UHFFFAOYSA-N
XLogP4.67
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide (CID 19355315) is 2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide is CS(=O)(=O)c1ccc(-c2c(-c3ccncc3)nn(CC(=O)Nc3ccccc3)c2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide?
The InChIKey is MYKNFCJJVVNEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3S/c1-35(33,34)19-9-7-16(8-10-19)21-22(17-11-13-28-14-12-17)30-31(23(21)24(25,26)27)15-20(32)29-18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,29,32).
What are the key properties of 2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide?
2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide has a molecular weight of 500.50 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 19355315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).