(3-oxopyrazol-4-yl) acetate

C5H4N2O3 — CID 20553293

IUPAC(3-oxopyrazol-4-yl) acetate
SMILESCC(=O)OC1=CN=NC1=O
InChIInChI=1S/C5H4N2O3/c1-3(8)10-4-2-6-7-5(4)9/h2H,1H3
InChIKeyKNGGQPGERUYQGR-UHFFFAOYSA-N
MW140.10 g/mol
LogP0.38
Rot. Bonds1

About (3-oxopyrazol-4-yl) acetate

(3-oxopyrazol-4-yl) acetate (PubChem CID 20553293) has the molecular formula C5H4N2O3 and a molecular weight of 140.10 g/mol. Its IUPAC name is (3-oxopyrazol-4-yl) acetate.

Molecular Properties

Compound Name(3-oxopyrazol-4-yl) acetate
PubChem CID20553293
Molecular FormulaC5H4N2O3
Molecular Weight140.10 g/mol
Exact Mass140.02
IUPAC Name(3-oxopyrazol-4-yl) acetate
SMILESCC(=O)OC1=CN=NC1=O
InChIInChI=1S/C5H4N2O3/c1-3(8)10-4-2-6-7-5(4)9/h2H,1H3
InChIKeyKNGGQPGERUYQGR-UHFFFAOYSA-N
XLogP0.38
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.10
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
CID 139619204
(5-methylidene-2-oxofuran-3-yl) acetate
CID 11062591
[(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate
CID 102017126
(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
CID 121010747
(4-chlorophenyl) acetate
CID 13410
(4-methylphenyl) acetate;zinc
CID 159589232
(4-acetyloxy-2,5-dioxofuran-3-yl) acetate
CID 8597
(3-oxo-2-azabicyclo[2.2.0]hex-5-en-5-yl) acetate
CID 13163113
(4-acetyloxyfuran-3-yl) acetate
CID 159892676
(4-carbonochloridoylphenyl) acetate
CID 2756254
(8-acetyloxyquinoxalin-5-yl) acetate
CID 119081746
(2,3,6-trifluorophenyl) acetate
CID 23297688

Frequently Asked Questions

What is the IUPAC name of (3-oxopyrazol-4-yl) acetate?
The IUPAC name of (3-oxopyrazol-4-yl) acetate (CID 20553293) is (3-oxopyrazol-4-yl) acetate.
What is the SMILES notation for (3-oxopyrazol-4-yl) acetate?
The canonical SMILES for (3-oxopyrazol-4-yl) acetate is CC(=O)OC1=CN=NC1=O.
What is the InChIKey of (3-oxopyrazol-4-yl) acetate?
The InChIKey is KNGGQPGERUYQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3/c1-3(8)10-4-2-6-7-5(4)9/h2H,1H3.
What are the key properties of (3-oxopyrazol-4-yl) acetate?
(3-oxopyrazol-4-yl) acetate has a molecular weight of 140.10 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxopyrazol-4-yl) acetate is sourced from PubChem (CID 20553293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).