[4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate

C19H16N2O3 — CID 118529484

IUPAC[4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cc(-c3ccccc3)n(C(C)=O)n2)cc1
InChIInChI=1S/C19H16N2O3/c1-13(22)21-19(16-6-4-3-5-7-16)12-18(20-21)15-8-10-17(11-9-15)24-14(2)23/h3-12H,1-2H3
InChIKeyWLGOIYIJKVPMCK-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.80
Rot. Bonds3

About [4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate

[4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate (PubChem CID 118529484) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is [4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate
PubChem CID118529484
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name[4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cc(-c3ccccc3)n(C(C)=O)n2)cc1
InChIInChI=1S/C19H16N2O3/c1-13(22)21-19(16-6-4-3-5-7-16)12-18(20-21)15-8-10-17(11-9-15)24-14(2)23/h3-12H,1-2H3
InChIKeyWLGOIYIJKVPMCK-UHFFFAOYSA-N
XLogP3.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.80
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 [4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate?
The IUPAC name of [4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate (CID 118529484) is [4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate.
What is the SMILES notation for [4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate?
The canonical SMILES for [4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2cc(-c3ccccc3)n(C(C)=O)n2)cc1.
What is the InChIKey of [4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate?
The InChIKey is WLGOIYIJKVPMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-13(22)21-19(16-6-4-3-5-7-16)12-18(20-21)15-8-10-17(11-9-15)24-14(2)23/h3-12H,1-2H3.
What are the key properties of [4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate?
[4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate has a molecular weight of 320.35 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate is sourced from PubChem (CID 118529484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).