[4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate

C21H13F3N2O4 — CID 2910361

IUPAC[4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C21H13F3N2O4/c1-12(27)29-15-7-8-16-17(9-15)30-20(21(22,23)24)18(19(16)28)13-10-25-26(11-13)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyKQAWLPNYFONEIJ-UHFFFAOYSA-N
MW414.34 g/mol
LogP4.59
Rot. Bonds3

About [4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate

[4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate (PubChem CID 2910361) has the molecular formula C21H13F3N2O4 and a molecular weight of 414.34 g/mol. Its IUPAC name is [4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate.

Molecular Properties

Compound Name[4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate
PubChem CID2910361
Molecular FormulaC21H13F3N2O4
Molecular Weight414.34 g/mol
Exact Mass414.08
IUPAC Name[4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C21H13F3N2O4/c1-12(27)29-15-7-8-16-17(9-15)30-20(21(22,23)24)18(19(16)28)13-10-25-26(11-13)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyKQAWLPNYFONEIJ-UHFFFAOYSA-N
XLogP4.59
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate?
The IUPAC name of [4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate (CID 2910361) is [4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate.
What is the SMILES notation for [4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate?
The canonical SMILES for [4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate is CC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1.
What is the InChIKey of [4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate?
The InChIKey is KQAWLPNYFONEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O4/c1-12(27)29-15-7-8-16-17(9-15)30-20(21(22,23)24)18(19(16)28)13-10-25-26(11-13)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of [4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate?
[4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate has a molecular weight of 414.34 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate is sourced from PubChem (CID 2910361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).