4-methylsulfanyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid

C11H14F3N3O3S — CID 43353402

IUPAC4-methylsulfanyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
SMILESCSCCC(NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C11H14F3N3O3S/c1-21-5-3-7(10(19)20)15-9(18)6-17-4-2-8(16-17)11(12,13)14/h2,4,7H,3,5-6H2,1H3,(H,15,18)(H,19,20)
InChIKeyMDJUDRAXSFEQLN-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.22
Rot. Bonds7

About 4-methylsulfanyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid

4-methylsulfanyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid (PubChem CID 43353402) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
PubChem CID43353402
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Name4-methylsulfanyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
SMILESCSCCC(NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C11H14F3N3O3S/c1-21-5-3-7(10(19)20)15-9(18)6-17-4-2-8(16-17)11(12,13)14/h2,4,7H,3,5-6H2,1H3,(H,15,18)(H,19,20)
InChIKeyMDJUDRAXSFEQLN-UHFFFAOYSA-N
XLogP1.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid (CID 43353402) is 4-methylsulfanyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid is CSCCC(NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The InChIKey is MDJUDRAXSFEQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-21-5-3-7(10(19)20)15-9(18)6-17-4-2-8(16-17)11(12,13)14/h2,4,7H,3,5-6H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 4-methylsulfanyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
4-methylsulfanyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid has a molecular weight of 325.31 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43353402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).