2-ethoxy-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

C9H12N2O2 — CID 162740803

IUPAC2-ethoxy-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESC=C(OCC)C(=O)c1ccnn1C
InChIInChI=1S/C9H12N2O2/c1-4-13-7(2)9(12)8-5-6-10-11(8)3/h5-6H,2,4H2,1,3H3
InChIKeyQLUAJHQTWIOAKL-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.15
Rot. Bonds4

About 2-ethoxy-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

2-ethoxy-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 162740803) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-ethoxy-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-ethoxy-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID162740803
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-ethoxy-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESC=C(OCC)C(=O)c1ccnn1C
InChIInChI=1S/C9H12N2O2/c1-4-13-7(2)9(12)8-5-6-10-11(8)3/h5-6H,2,4H2,1,3H3
InChIKeyQLUAJHQTWIOAKL-UHFFFAOYSA-N
XLogP1.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of 2-ethoxy-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 162740803) is 2-ethoxy-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 2-ethoxy-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for 2-ethoxy-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is C=C(OCC)C(=O)c1ccnn1C.
What is the InChIKey of 2-ethoxy-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is QLUAJHQTWIOAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-4-13-7(2)9(12)8-5-6-10-11(8)3/h5-6H,2,4H2,1,3H3.
What are the key properties of 2-ethoxy-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
2-ethoxy-1-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 180.21 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 162740803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).