3-[(1-piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C15H20F3N5O4 — CID 175801535

IUPAC3-[(1-piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC(Nc2ccn(C3CCNCC3)n2)C(=O)N1
InChIInChI=1S/C13H19N5O2.C2HF3O2/c19-12-2-1-10(13(20)16-12)15-11-5-8-18(17-11)9-3-6-14-7-4-9;3-2(4,5)1(6)7/h5,8-10,14H,1-4,6-7H2,(H,15,17)(H,16,19,20);(H,6,7)
InChIKeyYKEKOTAQTYIOQJ-UHFFFAOYSA-N
MW391.35 g/mol
LogP0.66
Rot. Bonds3

About 3-[(1-piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[(1-piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 175801535) has the molecular formula C15H20F3N5O4 and a molecular weight of 391.35 g/mol. Its IUPAC name is 3-[(1-piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(1-piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID175801535
Molecular FormulaC15H20F3N5O4
Molecular Weight391.35 g/mol
Exact Mass391.15
IUPAC Name3-[(1-piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC(Nc2ccn(C3CCNCC3)n2)C(=O)N1
InChIInChI=1S/C13H19N5O2.C2HF3O2/c19-12-2-1-10(13(20)16-12)15-11-5-8-18(17-11)9-3-6-14-7-4-9;3-2(4,5)1(6)7/h5,8-10,14H,1-4,6-7H2,(H,15,17)(H,16,19,20);(H,6,7)
InChIKeyYKEKOTAQTYIOQJ-UHFFFAOYSA-N
XLogP0.66
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(1-piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 175801535) is 3-[(1-piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(1-piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(1-piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC(Nc2ccn(C3CCNCC3)n2)C(=O)N1.
What is the InChIKey of 3-[(1-piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is YKEKOTAQTYIOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2.C2HF3O2/c19-12-2-1-10(13(20)16-12)15-11-5-8-18(17-11)9-3-6-14-7-4-9;3-2(4,5)1(6)7/h5,8-10,14H,1-4,6-7H2,(H,15,17)(H,16,19,20);(H,6,7).
What are the key properties of 3-[(1-piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
3-[(1-piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 391.35 g/mol, XLogP of 0.66, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175801535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).