3-amino-4-imino-3H-pyrazol-5-one

C3H4N4O — CID 91299609

IUPAC3-amino-4-imino-3H-pyrazol-5-one
SMILES[H]/N=C1\C(=O)N=NC1N
InChIInChI=1S/C3H4N4O/c4-1-2(5)6-7-3(1)8/h2,4H,5H2/b4-1-
InChIKeyPCMMFSOHUFXHAT-RJRFIUFISA-N
MW112.09 g/mol
LogP-0.72
Rot. Bonds

About 3-amino-4-imino-3H-pyrazol-5-one

3-amino-4-imino-3H-pyrazol-5-one (PubChem CID 91299609) has the molecular formula C3H4N4O and a molecular weight of 112.09 g/mol. Its IUPAC name is 3-amino-4-imino-3H-pyrazol-5-one.

Molecular Properties

Compound Name3-amino-4-imino-3H-pyrazol-5-one
PubChem CID91299609
Molecular FormulaC3H4N4O
Molecular Weight112.09 g/mol
Exact Mass112.04
IUPAC Name3-amino-4-imino-3H-pyrazol-5-one
SMILES[H]/N=C1\C(=O)N=NC1N
InChIInChI=1S/C3H4N4O/c4-1-2(5)6-7-3(1)8/h2,4H,5H2/b4-1-
InChIKeyPCMMFSOHUFXHAT-RJRFIUFISA-N
XLogP-0.72
TPSA91.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-imino-3H-pyrazol-5-one?
The IUPAC name of 3-amino-4-imino-3H-pyrazol-5-one (CID 91299609) is 3-amino-4-imino-3H-pyrazol-5-one.
What is the SMILES notation for 3-amino-4-imino-3H-pyrazol-5-one?
The canonical SMILES for 3-amino-4-imino-3H-pyrazol-5-one is [H]/N=C1\C(=O)N=NC1N.
What is the InChIKey of 3-amino-4-imino-3H-pyrazol-5-one?
The InChIKey is PCMMFSOHUFXHAT-RJRFIUFISA-N. The full InChI is InChI=1S/C3H4N4O/c4-1-2(5)6-7-3(1)8/h2,4H,5H2/b4-1-.
What are the key properties of 3-amino-4-imino-3H-pyrazol-5-one?
3-amino-4-imino-3H-pyrazol-5-one has a molecular weight of 112.09 g/mol, XLogP of -0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-imino-3H-pyrazol-5-one is sourced from PubChem (CID 91299609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).