2-(2-methylpyrazol-3-yl)oxan-4-one

C9H12N2O2 — CID 114554561

IUPAC2-(2-methylpyrazol-3-yl)oxan-4-one
SMILESCn1nccc1C1CC(=O)CCO1
InChIInChI=1S/C9H12N2O2/c1-11-8(2-4-10-11)9-6-7(12)3-5-13-9/h2,4,9H,3,5-6H2,1H3
InChIKeyOMTKNGIIVASUBN-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.84
Rot. Bonds1

About 2-(2-methylpyrazol-3-yl)oxan-4-one

2-(2-methylpyrazol-3-yl)oxan-4-one (PubChem CID 114554561) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-(2-methylpyrazol-3-yl)oxan-4-one.

Molecular Properties

Compound Name2-(2-methylpyrazol-3-yl)oxan-4-one
PubChem CID114554561
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-(2-methylpyrazol-3-yl)oxan-4-one
SMILESCn1nccc1C1CC(=O)CCO1
InChIInChI=1S/C9H12N2O2/c1-11-8(2-4-10-11)9-6-7(12)3-5-13-9/h2,4,9H,3,5-6H2,1H3
InChIKeyOMTKNGIIVASUBN-UHFFFAOYSA-N
XLogP0.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrazol-3-yl)oxan-4-one?
The IUPAC name of 2-(2-methylpyrazol-3-yl)oxan-4-one (CID 114554561) is 2-(2-methylpyrazol-3-yl)oxan-4-one.
What is the SMILES notation for 2-(2-methylpyrazol-3-yl)oxan-4-one?
The canonical SMILES for 2-(2-methylpyrazol-3-yl)oxan-4-one is Cn1nccc1C1CC(=O)CCO1.
What is the InChIKey of 2-(2-methylpyrazol-3-yl)oxan-4-one?
The InChIKey is OMTKNGIIVASUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-11-8(2-4-10-11)9-6-7(12)3-5-13-9/h2,4,9H,3,5-6H2,1H3.
What are the key properties of 2-(2-methylpyrazol-3-yl)oxan-4-one?
2-(2-methylpyrazol-3-yl)oxan-4-one has a molecular weight of 180.21 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrazol-3-yl)oxan-4-one is sourced from PubChem (CID 114554561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).