2-butan-2-yl-5-phenyl-1H-pyrazol-3-one

C13H16N2O — CID 66020881

IUPAC2-butan-2-yl-5-phenyl-1H-pyrazol-3-one
SMILESCCC(C)n1[nH]c(-c2ccccc2)cc1=O
InChIInChI=1S/C13H16N2O/c1-3-10(2)15-13(16)9-12(14-15)11-7-5-4-6-8-11/h4-10,14H,3H2,1-2H3
InChIKeyODQFWJLKGJHTAD-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.81
Rot. Bonds3

About 2-butan-2-yl-5-phenyl-1H-pyrazol-3-one

2-butan-2-yl-5-phenyl-1H-pyrazol-3-one (PubChem CID 66020881) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-butan-2-yl-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-5-phenyl-1H-pyrazol-3-one
PubChem CID66020881
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-butan-2-yl-5-phenyl-1H-pyrazol-3-one
SMILESCCC(C)n1[nH]c(-c2ccccc2)cc1=O
InChIInChI=1S/C13H16N2O/c1-3-10(2)15-13(16)9-12(14-15)11-7-5-4-6-8-11/h4-10,14H,3H2,1-2H3
InChIKeyODQFWJLKGJHTAD-UHFFFAOYSA-N
XLogP2.81
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-butan-2-yl-5-phenyl-1H-pyrazol-3-one (CID 66020881) is 2-butan-2-yl-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-butan-2-yl-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-butan-2-yl-5-phenyl-1H-pyrazol-3-one is CCC(C)n1[nH]c(-c2ccccc2)cc1=O.
What is the InChIKey of 2-butan-2-yl-5-phenyl-1H-pyrazol-3-one?
The InChIKey is ODQFWJLKGJHTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-10(2)15-13(16)9-12(14-15)11-7-5-4-6-8-11/h4-10,14H,3H2,1-2H3.
What are the key properties of 2-butan-2-yl-5-phenyl-1H-pyrazol-3-one?
2-butan-2-yl-5-phenyl-1H-pyrazol-3-one has a molecular weight of 216.28 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 66020881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).