5-imino-4-methylpyrazol-3-one

C4H5N3O — CID 57240701

IUPAC5-imino-4-methylpyrazol-3-one
SMILES[H]/N=C1\N=NC(=O)C1C
InChIInChI=1S/C4H5N3O/c1-2-3(5)6-7-4(2)8/h2,5H,1H3/b5-3-
InChIKeyGHYRAAKUXARGSI-HYXAFXHYSA-N
MW111.10 g/mol
LogP0.59
Rot. Bonds

About 5-imino-4-methylpyrazol-3-one

5-imino-4-methylpyrazol-3-one (PubChem CID 57240701) has the molecular formula C4H5N3O and a molecular weight of 111.10 g/mol. Its IUPAC name is 5-imino-4-methylpyrazol-3-one.

Molecular Properties

Compound Name5-imino-4-methylpyrazol-3-one
PubChem CID57240701
Molecular FormulaC4H5N3O
Molecular Weight111.10 g/mol
Exact Mass111.04
IUPAC Name5-imino-4-methylpyrazol-3-one
SMILES[H]/N=C1\N=NC(=O)C1C
InChIInChI=1S/C4H5N3O/c1-2-3(5)6-7-4(2)8/h2,5H,1H3/b5-3-
InChIKeyGHYRAAKUXARGSI-HYXAFXHYSA-N
XLogP0.59
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(4S)-4,6-dimethyl-4H-pyridazin-3-one
CID 98452253
4-iodopyrazole-3,5-dione
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4-imino-3-methyl-6H-pyrano[2,3-d]pyridazine-2,5-dione
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CID 7201180
2-imino-5-methylcyclopentan-1-one
CID 119097697
3-methyl-4-nitroso-3,4-dihydropyrazol-5-one
CID 45092820
5-tert-butyl-1,3-oxazol-4-one
CID 159667863
ethane;4-imino-1-methylimidazolidin-2-one
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5-imino-4-methyl-1,3-thiazolidin-2-one
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4,5-dimethylcyclohexane-1,2-diimine
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Frequently Asked Questions

What is the IUPAC name of 5-imino-4-methylpyrazol-3-one?
The IUPAC name of 5-imino-4-methylpyrazol-3-one (CID 57240701) is 5-imino-4-methylpyrazol-3-one.
What is the SMILES notation for 5-imino-4-methylpyrazol-3-one?
The canonical SMILES for 5-imino-4-methylpyrazol-3-one is [H]/N=C1\N=NC(=O)C1C.
What is the InChIKey of 5-imino-4-methylpyrazol-3-one?
The InChIKey is GHYRAAKUXARGSI-HYXAFXHYSA-N. The full InChI is InChI=1S/C4H5N3O/c1-2-3(5)6-7-4(2)8/h2,5H,1H3/b5-3-.
What are the key properties of 5-imino-4-methylpyrazol-3-one?
5-imino-4-methylpyrazol-3-one has a molecular weight of 111.10 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-4-methylpyrazol-3-one is sourced from PubChem (CID 57240701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).