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

C21H16N2O4 — CID 988409

IUPAC[2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c1
InChIInChI=1S/C21H16N2O4/c1-13-20(15-11-22-23(12-15)16-6-4-3-5-7-16)21(25)18-9-8-17(27-14(2)24)10-19(18)26-13/h3-12H,1-2H3
InChIKeyLHIITZVFWMPOKV-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.88
Rot. Bonds3

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

[2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate (PubChem CID 988409) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is [2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate.

Molecular Properties

Compound Name[2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate
PubChem CID988409
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name[2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c1
InChIInChI=1S/C21H16N2O4/c1-13-20(15-11-22-23(12-15)16-6-4-3-5-7-16)21(25)18-9-8-17(27-14(2)24)10-19(18)26-13/h3-12H,1-2H3
InChIKeyLHIITZVFWMPOKV-UHFFFAOYSA-N
XLogP3.88
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.88
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 [2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate?
The IUPAC name of [2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate (CID 988409) is [2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate.
What is the SMILES notation for [2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate?
The canonical SMILES for [2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate is CC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c1.
What is the InChIKey of [2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate?
The InChIKey is LHIITZVFWMPOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-13-20(15-11-22-23(12-15)16-6-4-3-5-7-16)21(25)18-9-8-17(27-14(2)24)10-19(18)26-13/h3-12H,1-2H3.
What are the key properties of [2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate?
[2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate has a molecular weight of 360.37 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate is sourced from PubChem (CID 988409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).