[3-(1-acetylpyrazol-3-yl)-6-ethyl-4-oxochromen-7-yl] acetate

C18H16N2O5 — CID 722534

IUPAC[3-(1-acetylpyrazol-3-yl)-6-ethyl-4-oxochromen-7-yl] acetate
SMILESCCc1cc2c(=O)c(-c3ccn(C(C)=O)n3)coc2cc1OC(C)=O
InChIInChI=1S/C18H16N2O5/c1-4-12-7-13-17(8-16(12)25-11(3)22)24-9-14(18(13)23)15-5-6-20(19-15)10(2)21/h5-9H,4H2,1-3H3
InChIKeyJPFIBAYASCCXBM-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.80
Rot. Bonds3

About [3-(1-acetylpyrazol-3-yl)-6-ethyl-4-oxochromen-7-yl] acetate

[3-(1-acetylpyrazol-3-yl)-6-ethyl-4-oxochromen-7-yl] acetate (PubChem CID 722534) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is [3-(1-acetylpyrazol-3-yl)-6-ethyl-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(1-acetylpyrazol-3-yl)-6-ethyl-4-oxochromen-7-yl] acetate
PubChem CID722534
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name[3-(1-acetylpyrazol-3-yl)-6-ethyl-4-oxochromen-7-yl] acetate
SMILESCCc1cc2c(=O)c(-c3ccn(C(C)=O)n3)coc2cc1OC(C)=O
InChIInChI=1S/C18H16N2O5/c1-4-12-7-13-17(8-16(12)25-11(3)22)24-9-14(18(13)23)15-5-6-20(19-15)10(2)21/h5-9H,4H2,1-3H3
InChIKeyJPFIBAYASCCXBM-UHFFFAOYSA-N
XLogP2.80
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [3-(1-acetylpyrazol-3-yl)-6-ethyl-4-oxochromen-7-yl] acetate?
The IUPAC name of [3-(1-acetylpyrazol-3-yl)-6-ethyl-4-oxochromen-7-yl] acetate (CID 722534) is [3-(1-acetylpyrazol-3-yl)-6-ethyl-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-(1-acetylpyrazol-3-yl)-6-ethyl-4-oxochromen-7-yl] acetate?
The canonical SMILES for [3-(1-acetylpyrazol-3-yl)-6-ethyl-4-oxochromen-7-yl] acetate is CCc1cc2c(=O)c(-c3ccn(C(C)=O)n3)coc2cc1OC(C)=O.
What is the InChIKey of [3-(1-acetylpyrazol-3-yl)-6-ethyl-4-oxochromen-7-yl] acetate?
The InChIKey is JPFIBAYASCCXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-4-12-7-13-17(8-16(12)25-11(3)22)24-9-14(18(13)23)15-5-6-20(19-15)10(2)21/h5-9H,4H2,1-3H3.
What are the key properties of [3-(1-acetylpyrazol-3-yl)-6-ethyl-4-oxochromen-7-yl] acetate?
[3-(1-acetylpyrazol-3-yl)-6-ethyl-4-oxochromen-7-yl] acetate has a molecular weight of 340.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-acetylpyrazol-3-yl)-6-ethyl-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 722534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).