methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropanoate

C8H10N2O4 — CID 82658079

IUPACmethyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C8H10N2O4/c1-4-7(8(13)10-9-4)5(11)3-6(12)14-2/h3H2,1-2H3,(H2,9,10,13)
InChIKeyRISWPMYIUOURRE-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.24
Rot. Bonds3

About methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropanoate

methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropanoate (PubChem CID 82658079) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropanoate
PubChem CID82658079
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Namemethyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C8H10N2O4/c1-4-7(8(13)10-9-4)5(11)3-6(12)14-2/h3H2,1-2H3,(H2,9,10,13)
InChIKeyRISWPMYIUOURRE-UHFFFAOYSA-N
XLogP-0.24
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropanoate (CID 82658079) is methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropanoate is COC(=O)CC(=O)c1c(C)[nH][nH]c1=O.
What is the InChIKey of methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropanoate?
The InChIKey is RISWPMYIUOURRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-4-7(8(13)10-9-4)5(11)3-6(12)14-2/h3H2,1-2H3,(H2,9,10,13).
What are the key properties of methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropanoate?
methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropanoate has a molecular weight of 198.18 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropanoate is sourced from PubChem (CID 82658079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).