6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one

C12H20N2O2 — CID 103024279

IUPAC6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one
SMILESCCOCCCC(=O)CCc1ccnn1C
InChIInChI=1S/C12H20N2O2/c1-3-16-10-4-5-12(15)7-6-11-8-9-13-14(11)2/h8-9H,3-7,10H2,1-2H3
InChIKeyVZMIRADBWWESGM-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.74
Rot. Bonds8

About 6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one

6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one (PubChem CID 103024279) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one.

Molecular Properties

Compound Name6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one
PubChem CID103024279
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one
SMILESCCOCCCC(=O)CCc1ccnn1C
InChIInChI=1S/C12H20N2O2/c1-3-16-10-4-5-12(15)7-6-11-8-9-13-14(11)2/h8-9H,3-7,10H2,1-2H3
InChIKeyVZMIRADBWWESGM-UHFFFAOYSA-N
XLogP1.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one?
The IUPAC name of 6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one (CID 103024279) is 6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one.
What is the SMILES notation for 6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one?
The canonical SMILES for 6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one is CCOCCCC(=O)CCc1ccnn1C.
What is the InChIKey of 6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one?
The InChIKey is VZMIRADBWWESGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-16-10-4-5-12(15)7-6-11-8-9-13-14(11)2/h8-9H,3-7,10H2,1-2H3.
What are the key properties of 6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one?
6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one has a molecular weight of 224.30 g/mol, XLogP of 1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one is sourced from PubChem (CID 103024279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).