4-(4-chloro-3-pyrazol-1-ylphenoxy)piperidine;2,2,2-trifluoroacetic acid

C16H17ClF3N3O3 — CID 155142012

IUPAC4-(4-chloro-3-pyrazol-1-ylphenoxy)piperidine;2,2,2-trifluoroacetic acid
SMILESClc1ccc(OC2CCNCC2)cc1-n1cccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16ClN3O.C2HF3O2/c15-13-3-2-12(19-11-4-7-16-8-5-11)10-14(13)18-9-1-6-17-18;3-2(4,5)1(6)7/h1-3,6,9-11,16H,4-5,7-8H2;(H,6,7)
InChIKeyWRPIFTHXFVWCJV-UHFFFAOYSA-N
MW391.78 g/mol
LogP3.29
Rot. Bonds3

About 4-(4-chloro-3-pyrazol-1-ylphenoxy)piperidine;2,2,2-trifluoroacetic acid

4-(4-chloro-3-pyrazol-1-ylphenoxy)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 155142012) has the molecular formula C16H17ClF3N3O3 and a molecular weight of 391.78 g/mol. Its IUPAC name is 4-(4-chloro-3-pyrazol-1-ylphenoxy)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-chloro-3-pyrazol-1-ylphenoxy)piperidine;2,2,2-trifluoroacetic acid
PubChem CID155142012
Molecular FormulaC16H17ClF3N3O3
Molecular Weight391.78 g/mol
Exact Mass391.09
IUPAC Name4-(4-chloro-3-pyrazol-1-ylphenoxy)piperidine;2,2,2-trifluoroacetic acid
SMILESClc1ccc(OC2CCNCC2)cc1-n1cccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16ClN3O.C2HF3O2/c15-13-3-2-12(19-11-4-7-16-8-5-11)10-14(13)18-9-1-6-17-18;3-2(4,5)1(6)7/h1-3,6,9-11,16H,4-5,7-8H2;(H,6,7)
InChIKeyWRPIFTHXFVWCJV-UHFFFAOYSA-N
XLogP3.29
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-pyrazol-1-ylphenoxy)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-chloro-3-pyrazol-1-ylphenoxy)piperidine;2,2,2-trifluoroacetic acid (CID 155142012) is 4-(4-chloro-3-pyrazol-1-ylphenoxy)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-chloro-3-pyrazol-1-ylphenoxy)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-chloro-3-pyrazol-1-ylphenoxy)piperidine;2,2,2-trifluoroacetic acid is Clc1ccc(OC2CCNCC2)cc1-n1cccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-chloro-3-pyrazol-1-ylphenoxy)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is WRPIFTHXFVWCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O.C2HF3O2/c15-13-3-2-12(19-11-4-7-16-8-5-11)10-14(13)18-9-1-6-17-18;3-2(4,5)1(6)7/h1-3,6,9-11,16H,4-5,7-8H2;(H,6,7).
What are the key properties of 4-(4-chloro-3-pyrazol-1-ylphenoxy)piperidine;2,2,2-trifluoroacetic acid?
4-(4-chloro-3-pyrazol-1-ylphenoxy)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 391.78 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-pyrazol-1-ylphenoxy)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155142012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).