5,5-dimethyl-3-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]-1,3-oxazolidin-2-one

C16H16N4O2 — CID 58464040

IUPAC5,5-dimethyl-3-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCn1cc(C#Cc2ccc(N3CC(C)(C)OC3=O)nc2)cn1
InChIInChI=1S/C16H16N4O2/c1-16(2)11-20(15(21)22-16)14-7-6-12(8-17-14)4-5-13-9-18-19(3)10-13/h6-10H,11H2,1-3H3
InChIKeyZYIPQBOVIIOMAE-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.95
Rot. Bonds1

About 5,5-dimethyl-3-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]-1,3-oxazolidin-2-one

5,5-dimethyl-3-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 58464040) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 5,5-dimethyl-3-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID58464040
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name5,5-dimethyl-3-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCn1cc(C#Cc2ccc(N3CC(C)(C)OC3=O)nc2)cn1
InChIInChI=1S/C16H16N4O2/c1-16(2)11-20(15(21)22-16)14-7-6-12(8-17-14)4-5-13-9-18-19(3)10-13/h6-10H,11H2,1-3H3
InChIKeyZYIPQBOVIIOMAE-UHFFFAOYSA-N
XLogP1.95
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5,5-dimethyl-3-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]-1,3-oxazolidin-2-one (CID 58464040) is 5,5-dimethyl-3-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5,5-dimethyl-3-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5,5-dimethyl-3-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]-1,3-oxazolidin-2-one is Cn1cc(C#Cc2ccc(N3CC(C)(C)OC3=O)nc2)cn1.
What is the InChIKey of 5,5-dimethyl-3-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is ZYIPQBOVIIOMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-16(2)11-20(15(21)22-16)14-7-6-12(8-17-14)4-5-13-9-18-19(3)10-13/h6-10H,11H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]-1,3-oxazolidin-2-one?
5,5-dimethyl-3-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 296.33 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58464040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).