ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate

C12H10N2O4 — CID 23446953

IUPACethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(=O)C1=O
InChIInChI=1S/C12H10N2O4/c1-2-18-12(17)9-10(15)11(16)14(13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyROHRZCLZXLJBSR-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.52
Rot. Bonds3

About ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate

ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate (PubChem CID 23446953) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
PubChem CID23446953
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Nameethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(=O)C1=O
InChIInChI=1S/C12H10N2O4/c1-2-18-12(17)9-10(15)11(16)14(13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyROHRZCLZXLJBSR-UHFFFAOYSA-N
XLogP0.52
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate (CID 23446953) is ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=O.
What is the InChIKey of ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate?
The InChIKey is ROHRZCLZXLJBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-2-18-12(17)9-10(15)11(16)14(13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate?
ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate has a molecular weight of 246.22 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 23446953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).