3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]propanoic acid

C13H17F3N4O3 — CID 122017949

IUPAC3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H17F3N4O3/c14-13(15,16)10-4-7-20(18-10)9-2-1-6-19(8-9)12(23)17-5-3-11(21)22/h4,7,9H,1-3,5-6,8H2,(H,17,23)(H,21,22)
InChIKeyYVYAAPFXTOBVTH-UHFFFAOYSA-N
MW334.30 g/mol
LogP1.72
Rot. Bonds4

About 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]propanoic acid

3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]propanoic acid (PubChem CID 122017949) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]propanoic acid
PubChem CID122017949
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Name3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H17F3N4O3/c14-13(15,16)10-4-7-20(18-10)9-2-1-6-19(8-9)12(23)17-5-3-11(21)22/h4,7,9H,1-3,5-6,8H2,(H,17,23)(H,21,22)
InChIKeyYVYAAPFXTOBVTH-UHFFFAOYSA-N
XLogP1.72
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]propanoic acid (CID 122017949) is 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]propanoic acid?
The InChIKey is YVYAAPFXTOBVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c14-13(15,16)10-4-7-20(18-10)9-2-1-6-19(8-9)12(23)17-5-3-11(21)22/h4,7,9H,1-3,5-6,8H2,(H,17,23)(H,21,22).
What are the key properties of 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]propanoic acid?
3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]propanoic acid has a molecular weight of 334.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122017949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).