1-[1-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C22H27F3N6O3 — CID 154887791

IUPAC1-[1-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(O)c1cn(C2CCN(Cc3cn(C)nc3-c3ccccc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N6O.C2HF3O2/c1-15(27)19-14-26(23-21-19)18-8-10-25(11-9-18)13-17-12-24(2)22-20(17)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,12,14-15,18,27H,8-11,13H2,1-2H3;(H,6,7)
InChIKeyJXEXLXZJNNKPEO-UHFFFAOYSA-N
MW480.49 g/mol
LogP3.20
Rot. Bonds5

About 1-[1-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

1-[1-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154887791) has the molecular formula C22H27F3N6O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-[1-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154887791
Molecular FormulaC22H27F3N6O3
Molecular Weight480.49 g/mol
Exact Mass480.21
IUPAC Name1-[1-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(O)c1cn(C2CCN(Cc3cn(C)nc3-c3ccccc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N6O.C2HF3O2/c1-15(27)19-14-26(23-21-19)18-8-10-25(11-9-18)13-17-12-24(2)22-20(17)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,12,14-15,18,27H,8-11,13H2,1-2H3;(H,6,7)
InChIKeyJXEXLXZJNNKPEO-UHFFFAOYSA-N
XLogP3.20
TPSA109.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 154887791) is 1-[1-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is CC(O)c1cn(C2CCN(Cc3cn(C)nc3-c3ccccc3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is JXEXLXZJNNKPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O.C2HF3O2/c1-15(27)19-14-26(23-21-19)18-8-10-25(11-9-18)13-17-12-24(2)22-20(17)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,12,14-15,18,27H,8-11,13H2,1-2H3;(H,6,7).
What are the key properties of 1-[1-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
1-[1-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 480.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).