1-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2,6-dione;1-(2-pyrazin-2-ylethyl)piperidine-2,6-dione

C27H30N6O4 — CID 144731607

IUPAC1-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2,6-dione;1-(2-pyrazin-2-ylethyl)piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1CCc1cnccn1.O=C1CCCC(=O)N1CCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H17N3O2.C11H13N3O2/c20-15-7-4-8-16(21)18(15)10-9-13-11-17-19(12-13)14-5-2-1-3-6-14;15-10-2-1-3-11(16)14(10)7-4-9-8-12-5-6-13-9/h1-3,5-6,11-12H,4,7-10H2;5-6,8H,1-4,7H2
InChIKeyFFIXGKRGALXYTF-UHFFFAOYSA-N
MW502.58 g/mol
LogP2.51
Rot. Bonds7

About 1-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2,6-dione;1-(2-pyrazin-2-ylethyl)piperidine-2,6-dione

1-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2,6-dione;1-(2-pyrazin-2-ylethyl)piperidine-2,6-dione (PubChem CID 144731607) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2,6-dione;1-(2-pyrazin-2-ylethyl)piperidine-2,6-dione.

Molecular Properties

Compound Name1-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2,6-dione;1-(2-pyrazin-2-ylethyl)piperidine-2,6-dione
PubChem CID144731607
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Name1-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2,6-dione;1-(2-pyrazin-2-ylethyl)piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1CCc1cnccn1.O=C1CCCC(=O)N1CCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H17N3O2.C11H13N3O2/c20-15-7-4-8-16(21)18(15)10-9-13-11-17-19(12-13)14-5-2-1-3-6-14;15-10-2-1-3-11(16)14(10)7-4-9-8-12-5-6-13-9/h1-3,5-6,11-12H,4,7-10H2;5-6,8H,1-4,7H2
InChIKeyFFIXGKRGALXYTF-UHFFFAOYSA-N
XLogP2.51
TPSA118.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2,6-dione;1-(2-pyrazin-2-ylethyl)piperidine-2,6-dione?
The IUPAC name of 1-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2,6-dione;1-(2-pyrazin-2-ylethyl)piperidine-2,6-dione (CID 144731607) is 1-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2,6-dione;1-(2-pyrazin-2-ylethyl)piperidine-2,6-dione.
What is the SMILES notation for 1-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2,6-dione;1-(2-pyrazin-2-ylethyl)piperidine-2,6-dione?
The canonical SMILES for 1-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2,6-dione;1-(2-pyrazin-2-ylethyl)piperidine-2,6-dione is O=C1CCCC(=O)N1CCc1cnccn1.O=C1CCCC(=O)N1CCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2,6-dione;1-(2-pyrazin-2-ylethyl)piperidine-2,6-dione?
The InChIKey is FFIXGKRGALXYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2.C11H13N3O2/c20-15-7-4-8-16(21)18(15)10-9-13-11-17-19(12-13)14-5-2-1-3-6-14;15-10-2-1-3-11(16)14(10)7-4-9-8-12-5-6-13-9/h1-3,5-6,11-12H,4,7-10H2;5-6,8H,1-4,7H2.
What are the key properties of 1-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2,6-dione;1-(2-pyrazin-2-ylethyl)piperidine-2,6-dione?
1-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2,6-dione;1-(2-pyrazin-2-ylethyl)piperidine-2,6-dione has a molecular weight of 502.58 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2,6-dione;1-(2-pyrazin-2-ylethyl)piperidine-2,6-dione is sourced from PubChem (CID 144731607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).