3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one

C6H6N2O3 — CID 176529502

IUPAC3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one
SMILESCCOC1=NNC(=O)C1=C=O
InChIInChI=1S/C6H6N2O3/c1-2-11-6-4(3-9)5(10)7-8-6/h2H2,1H3,(H,7,10)
InChIKeyUGAOCIWUTQISLZ-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.78
Rot. Bonds1

About 3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one

3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one (PubChem CID 176529502) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is 3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one
PubChem CID176529502
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Name3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one
SMILESCCOC1=NNC(=O)C1=C=O
InChIInChI=1S/C6H6N2O3/c1-2-11-6-4(3-9)5(10)7-8-6/h2H2,1H3,(H,7,10)
InChIKeyUGAOCIWUTQISLZ-UHFFFAOYSA-N
XLogP-0.78
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one?
The IUPAC name of 3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one (CID 176529502) is 3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one.
What is the SMILES notation for 3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one?
The canonical SMILES for 3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one is CCOC1=NNC(=O)C1=C=O.
What is the InChIKey of 3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one?
The InChIKey is UGAOCIWUTQISLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c1-2-11-6-4(3-9)5(10)7-8-6/h2H2,1H3,(H,7,10).
What are the key properties of 3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one?
3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one has a molecular weight of 154.12 g/mol, XLogP of -0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one is sourced from PubChem (CID 176529502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).