2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one

C12H18N2O2 — CID 166305462

IUPAC2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one
SMILESO=C1CC(C2CCCCO2)=NN1C1CCC1
InChIInChI=1S/C12H18N2O2/c15-12-8-10(11-6-1-2-7-16-11)13-14(12)9-4-3-5-9/h9,11H,1-8H2
InChIKeyAVTQLLUYZYMXHQ-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.70
Rot. Bonds2

About 2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one

2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one (PubChem CID 166305462) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one
PubChem CID166305462
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one
SMILESO=C1CC(C2CCCCO2)=NN1C1CCC1
InChIInChI=1S/C12H18N2O2/c15-12-8-10(11-6-1-2-7-16-11)13-14(12)9-4-3-5-9/h9,11H,1-8H2
InChIKeyAVTQLLUYZYMXHQ-UHFFFAOYSA-N
XLogP1.70
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one?
The IUPAC name of 2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one (CID 166305462) is 2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one?
The canonical SMILES for 2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one is O=C1CC(C2CCCCO2)=NN1C1CCC1.
What is the InChIKey of 2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one?
The InChIKey is AVTQLLUYZYMXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c15-12-8-10(11-6-1-2-7-16-11)13-14(12)9-4-3-5-9/h9,11H,1-8H2.
What are the key properties of 2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one?
2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one has a molecular weight of 222.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-(oxan-2-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 166305462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).