1-ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one

C11H18N2O2 — CID 103024277

IUPAC1-ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one
SMILESCCOCCC(=O)CCc1ccnn1C
InChIInChI=1S/C11H18N2O2/c1-3-15-9-7-11(14)5-4-10-6-8-12-13(10)2/h6,8H,3-5,7,9H2,1-2H3
InChIKeyZJKJYGKAMGFKIP-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.35
Rot. Bonds7

About 1-ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one

1-ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one (PubChem CID 103024277) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one.

Molecular Properties

Compound Name1-ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one
PubChem CID103024277
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name1-ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one
SMILESCCOCCC(=O)CCc1ccnn1C
InChIInChI=1S/C11H18N2O2/c1-3-15-9-7-11(14)5-4-10-6-8-12-13(10)2/h6,8H,3-5,7,9H2,1-2H3
InChIKeyZJKJYGKAMGFKIP-UHFFFAOYSA-N
XLogP1.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.35
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 1-ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one?
The IUPAC name of 1-ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one (CID 103024277) is 1-ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one.
What is the SMILES notation for 1-ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one?
The canonical SMILES for 1-ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one is CCOCCC(=O)CCc1ccnn1C.
What is the InChIKey of 1-ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one?
The InChIKey is ZJKJYGKAMGFKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-3-15-9-7-11(14)5-4-10-6-8-12-13(10)2/h6,8H,3-5,7,9H2,1-2H3.
What are the key properties of 1-ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one?
1-ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one has a molecular weight of 210.28 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one is sourced from PubChem (CID 103024277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).