(1-oxo-2,3-dihydroinden-5-yl) 1-ethylpyrazole-4-carboxylate

C15H14N2O3 — CID 119043963

IUPAC(1-oxo-2,3-dihydroinden-5-yl) 1-ethylpyrazole-4-carboxylate
SMILESCCn1cc(C(=O)Oc2ccc3c(c2)CCC3=O)cn1
InChIInChI=1S/C15H14N2O3/c1-2-17-9-11(8-16-17)15(19)20-12-4-5-13-10(7-12)3-6-14(13)18/h4-5,7-9H,2-3,6H2,1H3
InChIKeyAPKKYNVJSAQESZ-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.25
Rot. Bonds3

About (1-oxo-2,3-dihydroinden-5-yl) 1-ethylpyrazole-4-carboxylate

(1-oxo-2,3-dihydroinden-5-yl) 1-ethylpyrazole-4-carboxylate (PubChem CID 119043963) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is (1-oxo-2,3-dihydroinden-5-yl) 1-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(1-oxo-2,3-dihydroinden-5-yl) 1-ethylpyrazole-4-carboxylate
PubChem CID119043963
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name(1-oxo-2,3-dihydroinden-5-yl) 1-ethylpyrazole-4-carboxylate
SMILESCCn1cc(C(=O)Oc2ccc3c(c2)CCC3=O)cn1
InChIInChI=1S/C15H14N2O3/c1-2-17-9-11(8-16-17)15(19)20-12-4-5-13-10(7-12)3-6-14(13)18/h4-5,7-9H,2-3,6H2,1H3
InChIKeyAPKKYNVJSAQESZ-UHFFFAOYSA-N
XLogP2.25
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-2,3-dihydroinden-5-yl) 1-ethylpyrazole-4-carboxylate?
The IUPAC name of (1-oxo-2,3-dihydroinden-5-yl) 1-ethylpyrazole-4-carboxylate (CID 119043963) is (1-oxo-2,3-dihydroinden-5-yl) 1-ethylpyrazole-4-carboxylate.
What is the SMILES notation for (1-oxo-2,3-dihydroinden-5-yl) 1-ethylpyrazole-4-carboxylate?
The canonical SMILES for (1-oxo-2,3-dihydroinden-5-yl) 1-ethylpyrazole-4-carboxylate is CCn1cc(C(=O)Oc2ccc3c(c2)CCC3=O)cn1.
What is the InChIKey of (1-oxo-2,3-dihydroinden-5-yl) 1-ethylpyrazole-4-carboxylate?
The InChIKey is APKKYNVJSAQESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-2-17-9-11(8-16-17)15(19)20-12-4-5-13-10(7-12)3-6-14(13)18/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of (1-oxo-2,3-dihydroinden-5-yl) 1-ethylpyrazole-4-carboxylate?
(1-oxo-2,3-dihydroinden-5-yl) 1-ethylpyrazole-4-carboxylate has a molecular weight of 270.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-2,3-dihydroinden-5-yl) 1-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 119043963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).