ethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate

C16H14N2O5 — CID 702853

IUPACethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)c(=O)oc2c1c(=O)[nH]n2-c1ccccc1
InChIInChI=1S/C16H14N2O5/c1-3-22-16(21)11-9(2)15(20)23-14-12(11)13(19)17-18(14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyIWVIUWNHXQDGCC-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.76
Rot. Bonds3

About ethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate

ethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate (PubChem CID 702853) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is ethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate
PubChem CID702853
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Nameethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)c(=O)oc2c1c(=O)[nH]n2-c1ccccc1
InChIInChI=1S/C16H14N2O5/c1-3-22-16(21)11-9(2)15(20)23-14-12(11)13(19)17-18(14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyIWVIUWNHXQDGCC-UHFFFAOYSA-N
XLogP1.76
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate (CID 702853) is ethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate is CCOC(=O)c1c(C)c(=O)oc2c1c(=O)[nH]n2-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate?
The InChIKey is IWVIUWNHXQDGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-3-22-16(21)11-9(2)15(20)23-14-12(11)13(19)17-18(14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,17,19).
What are the key properties of ethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate?
ethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate has a molecular weight of 314.30 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3,6-dioxo-1-phenyl-2H-pyrano[2,3-c]pyrazole-4-carboxylate is sourced from PubChem (CID 702853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).