1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-2-carboxylic acid

C13H16F3N3O3 — CID 167879121

IUPAC1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-2-carboxylic acid
SMILESCC(C(=O)N1CCCCC1C(=O)O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O3/c1-8(19-7-5-10(17-19)13(14,15)16)11(20)18-6-3-2-4-9(18)12(21)22/h5,7-9H,2-4,6H2,1H3,(H,21,22)
InChIKeyZOKJPQAEAZZKOS-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.93
Rot. Bonds3

About 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-2-carboxylic acid

1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-2-carboxylic acid (PubChem CID 167879121) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-2-carboxylic acid
PubChem CID167879121
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-2-carboxylic acid
SMILESCC(C(=O)N1CCCCC1C(=O)O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O3/c1-8(19-7-5-10(17-19)13(14,15)16)11(20)18-6-3-2-4-9(18)12(21)22/h5,7-9H,2-4,6H2,1H3,(H,21,22)
InChIKeyZOKJPQAEAZZKOS-UHFFFAOYSA-N
XLogP1.93
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-2-carboxylic acid (CID 167879121) is 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-2-carboxylic acid is CC(C(=O)N1CCCCC1C(=O)O)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-2-carboxylic acid?
The InChIKey is ZOKJPQAEAZZKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-8(19-7-5-10(17-19)13(14,15)16)11(20)18-6-3-2-4-9(18)12(21)22/h5,7-9H,2-4,6H2,1H3,(H,21,22).
What are the key properties of 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-2-carboxylic acid?
1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-2-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 167879121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).