ethyl 2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetate

C14H12N2O4 — CID 3241146

IUPACethyl 2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIInChI=1S/C14H12N2O4/c1-2-19-12(17)8-16-13-9-5-3-4-6-11(9)20-14(18)10(13)7-15-16/h3-7H,2,8H2,1H3
InChIKeyVKANXMNRWPIXNP-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.71
Rot. Bonds3

About ethyl 2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetate

ethyl 2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetate (PubChem CID 3241146) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is ethyl 2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetate
PubChem CID3241146
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Nameethyl 2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIInChI=1S/C14H12N2O4/c1-2-19-12(17)8-16-13-9-5-3-4-6-11(9)20-14(18)10(13)7-15-16/h3-7H,2,8H2,1H3
InChIKeyVKANXMNRWPIXNP-UHFFFAOYSA-N
XLogP1.71
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetate (CID 3241146) is ethyl 2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetate is CCOC(=O)Cn1ncc2c(=O)oc3ccccc3c21.
What is the InChIKey of ethyl 2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetate?
The InChIKey is VKANXMNRWPIXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-2-19-12(17)8-16-13-9-5-3-4-6-11(9)20-14(18)10(13)7-15-16/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetate?
ethyl 2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetate has a molecular weight of 272.26 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetate is sourced from PubChem (CID 3241146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).