[4-(1-pyrazol-1-ylethyl)piperidin-1-yl] 2,2,2-trifluoroacetate

C12H16F3N3O2 — CID 140770997

IUPAC[4-(1-pyrazol-1-ylethyl)piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C1CCN(OC(=O)C(F)(F)F)CC1)n1cccn1
InChIInChI=1S/C12H16F3N3O2/c1-9(18-6-2-5-16-18)10-3-7-17(8-4-10)20-11(19)12(13,14)15/h2,5-6,9-10H,3-4,7-8H2,1H3
InChIKeyZIVOUCUZAXJHGI-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.18
Rot. Bonds3

About [4-(1-pyrazol-1-ylethyl)piperidin-1-yl] 2,2,2-trifluoroacetate

[4-(1-pyrazol-1-ylethyl)piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 140770997) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is [4-(1-pyrazol-1-ylethyl)piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(1-pyrazol-1-ylethyl)piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID140770997
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name[4-(1-pyrazol-1-ylethyl)piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C1CCN(OC(=O)C(F)(F)F)CC1)n1cccn1
InChIInChI=1S/C12H16F3N3O2/c1-9(18-6-2-5-16-18)10-3-7-17(8-4-10)20-11(19)12(13,14)15/h2,5-6,9-10H,3-4,7-8H2,1H3
InChIKeyZIVOUCUZAXJHGI-UHFFFAOYSA-N
XLogP2.18
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1-pyrazol-1-ylethyl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(1-pyrazol-1-ylethyl)piperidin-1-yl] 2,2,2-trifluoroacetate (CID 140770997) is [4-(1-pyrazol-1-ylethyl)piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(1-pyrazol-1-ylethyl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(1-pyrazol-1-ylethyl)piperidin-1-yl] 2,2,2-trifluoroacetate is CC(C1CCN(OC(=O)C(F)(F)F)CC1)n1cccn1.
What is the InChIKey of [4-(1-pyrazol-1-ylethyl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZIVOUCUZAXJHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-9(18-6-2-5-16-18)10-3-7-17(8-4-10)20-11(19)12(13,14)15/h2,5-6,9-10H,3-4,7-8H2,1H3.
What are the key properties of [4-(1-pyrazol-1-ylethyl)piperidin-1-yl] 2,2,2-trifluoroacetate?
[4-(1-pyrazol-1-ylethyl)piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 291.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-pyrazol-1-ylethyl)piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140770997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).