3-[3-ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one

C13H18N2O2 — CID 123200227

IUPAC3-[3-ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one
SMILESCCc1cc(C2CCOC2)n(C2CC(=O)C2)n1
InChIInChI=1S/C13H18N2O2/c1-2-10-5-13(9-3-4-17-8-9)15(14-10)11-6-12(16)7-11/h5,9,11H,2-4,6-8H2,1H3
InChIKeyTZQCTSOGNSWISB-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.85
Rot. Bonds3

About 3-[3-ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one

3-[3-ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one (PubChem CID 123200227) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[3-ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one.

Molecular Properties

Compound Name3-[3-ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one
PubChem CID123200227
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-[3-ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one
SMILESCCc1cc(C2CCOC2)n(C2CC(=O)C2)n1
InChIInChI=1S/C13H18N2O2/c1-2-10-5-13(9-3-4-17-8-9)15(14-10)11-6-12(16)7-11/h5,9,11H,2-4,6-8H2,1H3
InChIKeyTZQCTSOGNSWISB-UHFFFAOYSA-N
XLogP1.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one?
The IUPAC name of 3-[3-ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one (CID 123200227) is 3-[3-ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one.
What is the SMILES notation for 3-[3-ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one?
The canonical SMILES for 3-[3-ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one is CCc1cc(C2CCOC2)n(C2CC(=O)C2)n1.
What is the InChIKey of 3-[3-ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one?
The InChIKey is TZQCTSOGNSWISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-10-5-13(9-3-4-17-8-9)15(14-10)11-6-12(16)7-11/h5,9,11H,2-4,6-8H2,1H3.
What are the key properties of 3-[3-ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one?
3-[3-ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one has a molecular weight of 234.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one is sourced from PubChem (CID 123200227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).