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

C14H14F3N3OS — CID 96540208

IUPAC(2S)-N-(2-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCSc1ccccc1NC(=O)[C@H](C)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C14H14F3N3OS/c1-9(20-8-7-12(19-20)14(15,16)17)13(21)18-10-5-3-4-6-11(10)22-2/h3-9H,1-2H3,(H,18,21)/t9-/m0/s1
InChIKeySPFPCGCLQAXTHL-VIFPVBQESA-N
MW329.35 g/mol
LogP3.82
Rot. Bonds4

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

(2S)-N-(2-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 96540208) has the molecular formula C14H14F3N3OS and a molecular weight of 329.35 g/mol. Its IUPAC name is (2S)-N-(2-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID96540208
Molecular FormulaC14H14F3N3OS
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC Name(2S)-N-(2-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCSc1ccccc1NC(=O)[C@H](C)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C14H14F3N3OS/c1-9(20-8-7-12(19-20)14(15,16)17)13(21)18-10-5-3-4-6-11(10)22-2/h3-9H,1-2H3,(H,18,21)/t9-/m0/s1
InChIKeySPFPCGCLQAXTHL-VIFPVBQESA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 154784899
N-[[1-[hydroxy(phenyl)methyl]cyclopropyl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 155953494
N-[3-(methylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 136556916
N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 45147775
methyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate
CID 110280782
N-[4-(methoxymethyl)-2-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 136557445
N-[(2-methoxyphenyl)methylsulfonyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 155953596
(2R)-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 95752917
N-(2,3-dimethylphenyl)-2-(3-methylpyrazol-1-yl)propanamide
CID 19534180
N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide
CID 55627241
N-[2-(4-fluorophenyl)ethylsulfonyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 155953600
2,2,2-trifluoroethyl N-(2-methylsulfanylphenyl)carbamate
CID 65173338

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of (2S)-N-(2-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 96540208) is (2S)-N-(2-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide is CSc1ccccc1NC(=O)[C@H](C)n1ccc(C(F)(F)F)n1.
What is the InChIKey of (2S)-N-(2-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is SPFPCGCLQAXTHL-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14F3N3OS/c1-9(20-8-7-12(19-20)14(15,16)17)13(21)18-10-5-3-4-6-11(10)22-2/h3-9H,1-2H3,(H,18,21)/t9-/m0/s1.
What are the key properties of (2S)-N-(2-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide?
(2S)-N-(2-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 329.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 96540208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).