3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propanoic acid

C12H16F3N3O2 — CID 119138283

IUPAC3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC(c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)10-6-9(16-17-10)8-2-1-4-18(7-8)5-3-11(19)20/h6,8H,1-5,7H2,(H,16,17)(H,19,20)
InChIKeyRKVBGNIPDDYLCS-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.08
Rot. Bonds4

About 3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propanoic acid

3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propanoic acid (PubChem CID 119138283) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propanoic acid
PubChem CID119138283
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC(c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)10-6-9(16-17-10)8-2-1-4-18(7-8)5-3-11(19)20/h6,8H,1-5,7H2,(H,16,17)(H,19,20)
InChIKeyRKVBGNIPDDYLCS-UHFFFAOYSA-N
XLogP2.08
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propanoic acid (CID 119138283) is 3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCCC(c2cc(C(F)(F)F)n[nH]2)C1.
What is the InChIKey of 3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propanoic acid?
The InChIKey is RKVBGNIPDDYLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c13-12(14,15)10-6-9(16-17-10)8-2-1-4-18(7-8)5-3-11(19)20/h6,8H,1-5,7H2,(H,16,17)(H,19,20).
What are the key properties of 3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propanoic acid?
3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propanoic acid has a molecular weight of 291.27 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 119138283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).