3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbonyl)-1,4-dihydropyrazol-5-one

C9H10N4O3 — CID 77415502

IUPAC3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbonyl)-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1C(=O)C1C(=O)NN=C1C
InChIInChI=1S/C9H10N4O3/c1-3-5(8(15)12-10-3)7(14)6-4(2)11-13-9(6)16/h5-6H,1-2H3,(H,12,15)(H,13,16)
InChIKeyLQMLNEMFXCUVNP-UHFFFAOYSA-N
MW222.20 g/mol
LogP-1.20
Rot. Bonds2

About 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbonyl)-1,4-dihydropyrazol-5-one

3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbonyl)-1,4-dihydropyrazol-5-one (PubChem CID 77415502) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbonyl)-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbonyl)-1,4-dihydropyrazol-5-one
PubChem CID77415502
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbonyl)-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1C(=O)C1C(=O)NN=C1C
InChIInChI=1S/C9H10N4O3/c1-3-5(8(15)12-10-3)7(14)6-4(2)11-13-9(6)16/h5-6H,1-2H3,(H,12,15)(H,13,16)
InChIKeyLQMLNEMFXCUVNP-UHFFFAOYSA-N
XLogP-1.20
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbonyl)-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbonyl)-1,4-dihydropyrazol-5-one (CID 77415502) is 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbonyl)-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbonyl)-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbonyl)-1,4-dihydropyrazol-5-one is CC1=NNC(=O)C1C(=O)C1C(=O)NN=C1C.
What is the InChIKey of 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbonyl)-1,4-dihydropyrazol-5-one?
The InChIKey is LQMLNEMFXCUVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-3-5(8(15)12-10-3)7(14)6-4(2)11-13-9(6)16/h5-6H,1-2H3,(H,12,15)(H,13,16).
What are the key properties of 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbonyl)-1,4-dihydropyrazol-5-one?
3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbonyl)-1,4-dihydropyrazol-5-one has a molecular weight of 222.20 g/mol, XLogP of -1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbonyl)-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 77415502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).