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

C11H14F3N3O3 — CID 43170372

IUPAC3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C11H14F3N3O3/c1-6(2)9(10(19)20)15-8(18)5-17-4-3-7(16-17)11(12,13)14/h3-4,6,9H,5H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyUWJTZEPNOKDWPH-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.13
Rot. Bonds5

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

3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid (PubChem CID 43170372) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
PubChem CID43170372
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C11H14F3N3O3/c1-6(2)9(10(19)20)15-8(18)5-17-4-3-7(16-17)11(12,13)14/h3-4,6,9H,5H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyUWJTZEPNOKDWPH-UHFFFAOYSA-N
XLogP1.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 45794451
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CID 71808000
CID 71808000
CID 71899330
CID 71899330
CID 136587005
CID 136587005
CID 19587970
CID 19587970
CID 19530990
CID 19530990
CID 19620739
CID 19620739
CID 43670354
CID 43670354
CID 57519474
CID 57519474

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid (CID 43170372) is 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid is CC(C)C(NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The InChIKey is UWJTZEPNOKDWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-6(2)9(10(19)20)15-8(18)5-17-4-3-7(16-17)11(12,13)14/h3-4,6,9H,5H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid has a molecular weight of 293.25 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43170372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).