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

C13H16N2O — CID 2113959

IUPAC2-butyl-5-phenyl-1H-pyrazol-3-one
SMILESCCCCn1[nH]c(-c2ccccc2)cc1=O
InChIInChI=1S/C13H16N2O/c1-2-3-9-15-13(16)10-12(14-15)11-7-5-4-6-8-11/h4-8,10,14H,2-3,9H2,1H3
InChIKeyOXWJXKNYBGAZIL-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.64
Rot. Bonds4

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

2-butyl-5-phenyl-1H-pyrazol-3-one (PubChem CID 2113959) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-butyl-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-butyl-5-phenyl-1H-pyrazol-3-one
PubChem CID2113959
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-butyl-5-phenyl-1H-pyrazol-3-one
SMILESCCCCn1[nH]c(-c2ccccc2)cc1=O
InChIInChI=1S/C13H16N2O/c1-2-3-9-15-13(16)10-12(14-15)11-7-5-4-6-8-11/h4-8,10,14H,2-3,9H2,1H3
InChIKeyOXWJXKNYBGAZIL-UHFFFAOYSA-N
XLogP2.64
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-butyl-5-phenyl-1H-pyrazol-3-one (CID 2113959) is 2-butyl-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-butyl-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-butyl-5-phenyl-1H-pyrazol-3-one is CCCCn1[nH]c(-c2ccccc2)cc1=O.
What is the InChIKey of 2-butyl-5-phenyl-1H-pyrazol-3-one?
The InChIKey is OXWJXKNYBGAZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-3-9-15-13(16)10-12(14-15)11-7-5-4-6-8-11/h4-8,10,14H,2-3,9H2,1H3.
What are the key properties of 2-butyl-5-phenyl-1H-pyrazol-3-one?
2-butyl-5-phenyl-1H-pyrazol-3-one has a molecular weight of 216.28 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 2113959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).