3-ethoxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

C14H20F3N3O2 — CID 71926905

IUPAC3-ethoxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCC(c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C14H20F3N3O2/c1-2-22-7-5-13(21)20-6-3-4-10(9-20)11-8-12(19-18-11)14(15,16)17/h8,10H,2-7,9H2,1H3,(H,18,19)
InChIKeyDZSFORWQLDCZKT-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.56
Rot. Bonds5

About 3-ethoxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

3-ethoxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 71926905) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 3-ethoxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
PubChem CID71926905
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name3-ethoxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCC(c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C14H20F3N3O2/c1-2-22-7-5-13(21)20-6-3-4-10(9-20)11-8-12(19-18-11)14(15,16)17/h8,10H,2-7,9H2,1H3,(H,18,19)
InChIKeyDZSFORWQLDCZKT-UHFFFAOYSA-N
XLogP2.56
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (CID 71926905) is 3-ethoxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is CCOCCC(=O)N1CCCC(c2cc(C(F)(F)F)n[nH]2)C1.
What is the InChIKey of 3-ethoxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is DZSFORWQLDCZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-2-22-7-5-13(21)20-6-3-4-10(9-20)11-8-12(19-18-11)14(15,16)17/h8,10H,2-7,9H2,1H3,(H,18,19).
What are the key properties of 3-ethoxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
3-ethoxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 319.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 71926905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).