5-tert-butyl-2-phenylpyrazole-3,4-dione

C13H14N2O2 — CID 15351076

IUPAC5-tert-butyl-2-phenylpyrazole-3,4-dione
SMILESCC(C)(C)C1=NN(c2ccccc2)C(=O)C1=O
InChIInChI=1S/C13H14N2O2/c1-13(2,3)11-10(16)12(17)15(14-11)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyXYJPRCWGASXLMK-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.00
Rot. Bonds1

About 5-tert-butyl-2-phenylpyrazole-3,4-dione

5-tert-butyl-2-phenylpyrazole-3,4-dione (PubChem CID 15351076) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-tert-butyl-2-phenylpyrazole-3,4-dione.

Molecular Properties

Compound Name5-tert-butyl-2-phenylpyrazole-3,4-dione
PubChem CID15351076
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name5-tert-butyl-2-phenylpyrazole-3,4-dione
SMILESCC(C)(C)C1=NN(c2ccccc2)C(=O)C1=O
InChIInChI=1S/C13H14N2O2/c1-13(2,3)11-10(16)12(17)15(14-11)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyXYJPRCWGASXLMK-UHFFFAOYSA-N
XLogP2.00
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-phenylpyrazole-3,4-dione?
The IUPAC name of 5-tert-butyl-2-phenylpyrazole-3,4-dione (CID 15351076) is 5-tert-butyl-2-phenylpyrazole-3,4-dione.
What is the SMILES notation for 5-tert-butyl-2-phenylpyrazole-3,4-dione?
The canonical SMILES for 5-tert-butyl-2-phenylpyrazole-3,4-dione is CC(C)(C)C1=NN(c2ccccc2)C(=O)C1=O.
What is the InChIKey of 5-tert-butyl-2-phenylpyrazole-3,4-dione?
The InChIKey is XYJPRCWGASXLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-13(2,3)11-10(16)12(17)15(14-11)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of 5-tert-butyl-2-phenylpyrazole-3,4-dione?
5-tert-butyl-2-phenylpyrazole-3,4-dione has a molecular weight of 230.27 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-phenylpyrazole-3,4-dione is sourced from PubChem (CID 15351076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).