5-tert-butyl-2-phenyl-1H-pyrazol-3-one

C13H16N2O — CID 849362

IUPAC5-tert-butyl-2-phenyl-1H-pyrazol-3-one
SMILESCC(C)(C)c1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C13H16N2O/c1-13(2,3)11-9-12(16)15(14-11)10-7-5-4-6-8-10/h4-9,14H,1-3H3
InChIKeyUYIWWAIQDLOQOX-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.46
Rot. Bonds1

About 5-tert-butyl-2-phenyl-1H-pyrazol-3-one

5-tert-butyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 849362) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-tert-butyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-phenyl-1H-pyrazol-3-one
PubChem CID849362
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name5-tert-butyl-2-phenyl-1H-pyrazol-3-one
SMILESCC(C)(C)c1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C13H16N2O/c1-13(2,3)11-9-12(16)15(14-11)10-7-5-4-6-8-10/h4-9,14H,1-3H3
InChIKeyUYIWWAIQDLOQOX-UHFFFAOYSA-N
XLogP2.46
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-phenyl-1H-pyrazol-3-one (CID 849362) is 5-tert-butyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-phenyl-1H-pyrazol-3-one is CC(C)(C)c1cc(=O)n(-c2ccccc2)[nH]1.
What is the InChIKey of 5-tert-butyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is UYIWWAIQDLOQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-13(2,3)11-9-12(16)15(14-11)10-7-5-4-6-8-10/h4-9,14H,1-3H3.
What are the key properties of 5-tert-butyl-2-phenyl-1H-pyrazol-3-one?
5-tert-butyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 216.28 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 849362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).