pyrazol-3-one

C6H4N4O2 — CID 53400459

IUPACpyrazol-3-one
SMILESO=C1C=CN=N1.O=C1C=CN=N1
InChIInChI=1S/2C3H2N2O/c2*6-3-1-2-4-5-3/h2*1-2H
InChIKeyGITSYMFGVOZRJM-UHFFFAOYSA-N
MW164.12 g/mol
LogP0.99
Rot. Bonds

About pyrazol-3-one

pyrazol-3-one (PubChem CID 53400459) has the molecular formula C6H4N4O2 and a molecular weight of 164.12 g/mol. Its IUPAC name is pyrazol-3-one.

Molecular Properties

Compound Namepyrazol-3-one
PubChem CID53400459
Molecular FormulaC6H4N4O2
Molecular Weight164.12 g/mol
Exact Mass164.03
IUPAC Namepyrazol-3-one
SMILESO=C1C=CN=N1.O=C1C=CN=N1
InChIInChI=1S/2C3H2N2O/c2*6-3-1-2-4-5-3/h2*1-2H
InChIKeyGITSYMFGVOZRJM-UHFFFAOYSA-N
XLogP0.99
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.12
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrazol-3-one?
The IUPAC name of pyrazol-3-one (CID 53400459) is pyrazol-3-one.
What is the SMILES notation for pyrazol-3-one?
The canonical SMILES for pyrazol-3-one is O=C1C=CN=N1.O=C1C=CN=N1.
What is the InChIKey of pyrazol-3-one?
The InChIKey is GITSYMFGVOZRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H2N2O/c2*6-3-1-2-4-5-3/h2*1-2H.
What are the key properties of pyrazol-3-one?
pyrazol-3-one has a molecular weight of 164.12 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazol-3-one is sourced from PubChem (CID 53400459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).