ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate

C15H16N2O3 — CID 4962146

IUPACethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C15H16N2O3/c1-4-20-15(19)14(18)13-10(2)16-17(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
InChIKeyFZQMIIDKOUMCDI-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate

ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate (PubChem CID 4962146) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
PubChem CID4962146
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Nameethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C15H16N2O3/c1-4-20-15(19)14(18)13-10(2)16-17(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
InChIKeyFZQMIIDKOUMCDI-UHFFFAOYSA-N
XLogP2.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate (CID 4962146) is ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate is CCOC(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The InChIKey is FZQMIIDKOUMCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-4-20-15(19)14(18)13-10(2)16-17(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate has a molecular weight of 272.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate is sourced from PubChem (CID 4962146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).