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

C13H12F3N3OS — CID 39754626

IUPACN-(3-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCSc1cccc(NC(=O)Cn2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C13H12F3N3OS/c1-21-10-4-2-3-9(7-10)17-12(20)8-19-6-5-11(18-19)13(14,15)16/h2-7H,8H2,1H3,(H,17,20)
InChIKeyDKRSGNXSQBVJKU-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.26
Rot. Bonds4

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

N-(3-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 39754626) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID39754626
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC NameN-(3-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCSc1cccc(NC(=O)Cn2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C13H12F3N3OS/c1-21-10-4-2-3-9(7-10)17-12(20)8-19-6-5-11(18-19)13(14,15)16/h2-7H,8H2,1H3,(H,17,20)
InChIKeyDKRSGNXSQBVJKU-UHFFFAOYSA-N
XLogP3.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 39754626) is N-(3-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is CSc1cccc(NC(=O)Cn2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is DKRSGNXSQBVJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-21-10-4-2-3-9(7-10)17-12(20)8-19-6-5-11(18-19)13(14,15)16/h2-7H,8H2,1H3,(H,17,20).
What are the key properties of N-(3-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(3-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 315.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 39754626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).