3-Methyl-1,2-dioxo-5-phenyl-4H-1lambda~5~,2lambda~5~-pyrazol-4-one

C10H8N2O3 — CID 308112

IUPAC3-methyl-1,2-dioxido-5-phenylpyrazole-1,2-diium-4-one
SMILESCC1=[N+]([N+](=C(C1=O)C2=CC=CC=C2)[O-])[O-]
InChIInChI=1S/C10H8N2O3/c1-7-10(13)9(12(15)11(7)14)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyKSMKASCJTRVXPR-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.10
Rot. Bonds1

About 3-Methyl-1,2-dioxo-5-phenyl-4H-1lambda~5~,2lambda~5~-pyrazol-4-one

3-Methyl-1,2-dioxo-5-phenyl-4H-1lambda~5~,2lambda~5~-pyrazol-4-one (PubChem CID 308112) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is 3-methyl-1,2-dioxido-5-phenylpyrazole-1,2-diium-4-one.

Molecular Properties

Compound Name3-Methyl-1,2-dioxo-5-phenyl-4H-1lambda~5~,2lambda~5~-pyrazol-4-one
PubChem CID308112
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Name3-methyl-1,2-dioxido-5-phenylpyrazole-1,2-diium-4-one
SMILESCC1=[N+]([N+](=C(C1=O)C2=CC=CC=C2)[O-])[O-]
InChIInChI=1S/C10H8N2O3/c1-7-10(13)9(12(15)11(7)14)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyKSMKASCJTRVXPR-UHFFFAOYSA-N
XLogP0.10
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity365

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-Methyl-1,2-dioxo-5-phenyl-4H-1lambda~5~,2lambda~5~-pyrazol-4-one?
The IUPAC name of 3-Methyl-1,2-dioxo-5-phenyl-4H-1lambda~5~,2lambda~5~-pyrazol-4-one (CID 308112) is 3-methyl-1,2-dioxido-5-phenylpyrazole-1,2-diium-4-one.
What is the SMILES notation for 3-Methyl-1,2-dioxo-5-phenyl-4H-1lambda~5~,2lambda~5~-pyrazol-4-one?
The canonical SMILES for 3-Methyl-1,2-dioxo-5-phenyl-4H-1lambda~5~,2lambda~5~-pyrazol-4-one is CC1=[N+]([N+](=C(C1=O)C2=CC=CC=C2)[O-])[O-].
What is the InChIKey of 3-Methyl-1,2-dioxo-5-phenyl-4H-1lambda~5~,2lambda~5~-pyrazol-4-one?
The InChIKey is KSMKASCJTRVXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-7-10(13)9(12(15)11(7)14)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 3-Methyl-1,2-dioxo-5-phenyl-4H-1lambda~5~,2lambda~5~-pyrazol-4-one?
3-Methyl-1,2-dioxo-5-phenyl-4H-1lambda~5~,2lambda~5~-pyrazol-4-one has a molecular weight of 204.18 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Methyl-1,2-dioxo-5-phenyl-4H-1lambda~5~,2lambda~5~-pyrazol-4-one is sourced from PubChem (CID 308112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).