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

C16H18F3N3O3S — CID 75870171

IUPACN-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N3O3S/c1-11(12-4-6-13(7-5-12)26(3,24)25)21(2)15(23)10-22-9-8-14(20-22)16(17,18)19/h4-9,11H,10H2,1-3H3
InChIKeyBCFJKJYGHOPXOI-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.53
Rot. Bonds5

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

N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 75870171) has the molecular formula C16H18F3N3O3S and a molecular weight of 389.40 g/mol. Its IUPAC name is N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID75870171
Molecular FormulaC16H18F3N3O3S
Molecular Weight389.40 g/mol
Exact Mass389.10
IUPAC NameN-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N3O3S/c1-11(12-4-6-13(7-5-12)26(3,24)25)21(2)15(23)10-22-9-8-14(20-22)16(17,18)19/h4-9,11H,10H2,1-3H3
InChIKeyBCFJKJYGHOPXOI-UHFFFAOYSA-N
XLogP2.53
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 75870171) is N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is BCFJKJYGHOPXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3S/c1-11(12-4-6-13(7-5-12)26(3,24)25)21(2)15(23)10-22-9-8-14(20-22)16(17,18)19/h4-9,11H,10H2,1-3H3.
What are the key properties of N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 389.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 75870171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).