N-(2-methylsulfanylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C14H14F3N3OS — CID 813452

IUPACN-(2-methylsulfanylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCSc1ccccc1NC(=O)Cn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C14H14F3N3OS/c1-9-7-12(14(15,16)17)19-20(9)8-13(21)18-10-5-3-4-6-11(10)22-2/h3-7H,8H2,1-2H3,(H,18,21)
InChIKeyRCWGHXDKHQBNLE-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.57
Rot. Bonds4

About N-(2-methylsulfanylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(2-methylsulfanylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 813452) has the molecular formula C14H14F3N3OS and a molecular weight of 329.35 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID813452
Molecular FormulaC14H14F3N3OS
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC NameN-(2-methylsulfanylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCSc1ccccc1NC(=O)Cn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C14H14F3N3OS/c1-9-7-12(14(15,16)17)19-20(9)8-13(21)18-10-5-3-4-6-11(10)22-2/h3-7H,8H2,1-2H3,(H,18,21)
InChIKeyRCWGHXDKHQBNLE-UHFFFAOYSA-N
XLogP3.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 813452) is N-(2-methylsulfanylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is CSc1ccccc1NC(=O)Cn1nc(C(F)(F)F)cc1C.
What is the InChIKey of N-(2-methylsulfanylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is RCWGHXDKHQBNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3OS/c1-9-7-12(14(15,16)17)19-20(9)8-13(21)18-10-5-3-4-6-11(10)22-2/h3-7H,8H2,1-2H3,(H,18,21).
What are the key properties of N-(2-methylsulfanylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(2-methylsulfanylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 329.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 813452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).