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2D Structure
Also known as: Pyrazol-3-one, 3h-pyrazol-3-one, 39455-90-8, Oxodiazole, Oxo-pyrazole, Dtxsid80960092
Molecular Formula
C3H2N2O
Molecular Weight
82.06  g/mol
InChI Key
JEXVQSWXXUJEMA-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
pyrazol-3-one
2.1.2 InChI
InChI=1S/C3H2N2O/c6-3-1-2-4-5-3/h1-2H
2.1.3 InChI Key
JEXVQSWXXUJEMA-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CN=NC1=O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Pyrazol-3-one

2. 3h-pyrazol-3-one

3. 39455-90-8

4. Oxodiazole

5. Oxo-pyrazole

6. Dtxsid80960092

7. Zinc34604143

8. Akos006279659

9. Sb12164

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 82.06 g/mol
Molecular Formula C3H2N2O
XLogP30.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass82.016712692 g/mol
Monoisotopic Mass82.016712692 g/mol
Topological Polar Surface Area41.8 Ų
Heavy Atom Count6
Formal Charge0
Complexity125
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Anti-Inflammatory Agents, Non-Steroidal

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects. (See all compounds classified as Anti-Inflammatory Agents, Non-Steroidal.)


Coloring Agents

Chemicals and substances that impart color including soluble dyes and insoluble pigments. They are used in INKS; PAINTS; and as INDICATORS AND REAGENTS. (See all compounds classified as Coloring Agents.)