(1-acetyl-4-phenoxypyrazol-3-yl) acetate

C13H12N2O4 — CID 118430533

IUPAC(1-acetyl-4-phenoxypyrazol-3-yl) acetate
SMILESCC(=O)Oc1nn(C(C)=O)cc1Oc1ccccc1
InChIInChI=1S/C13H12N2O4/c1-9(16)15-8-12(13(14-15)18-10(2)17)19-11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyASAYEUAKGMAMJA-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.26
Rot. Bonds3

About (1-acetyl-4-phenoxypyrazol-3-yl) acetate

(1-acetyl-4-phenoxypyrazol-3-yl) acetate (PubChem CID 118430533) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is (1-acetyl-4-phenoxypyrazol-3-yl) acetate.

Molecular Properties

Compound Name(1-acetyl-4-phenoxypyrazol-3-yl) acetate
PubChem CID118430533
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name(1-acetyl-4-phenoxypyrazol-3-yl) acetate
SMILESCC(=O)Oc1nn(C(C)=O)cc1Oc1ccccc1
InChIInChI=1S/C13H12N2O4/c1-9(16)15-8-12(13(14-15)18-10(2)17)19-11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyASAYEUAKGMAMJA-UHFFFAOYSA-N
XLogP2.26
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-acetyl-4-phenoxypyrazol-3-yl) acetate?
The IUPAC name of (1-acetyl-4-phenoxypyrazol-3-yl) acetate (CID 118430533) is (1-acetyl-4-phenoxypyrazol-3-yl) acetate.
What is the SMILES notation for (1-acetyl-4-phenoxypyrazol-3-yl) acetate?
The canonical SMILES for (1-acetyl-4-phenoxypyrazol-3-yl) acetate is CC(=O)Oc1nn(C(C)=O)cc1Oc1ccccc1.
What is the InChIKey of (1-acetyl-4-phenoxypyrazol-3-yl) acetate?
The InChIKey is ASAYEUAKGMAMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-9(16)15-8-12(13(14-15)18-10(2)17)19-11-6-4-3-5-7-11/h3-8H,1-2H3.
What are the key properties of (1-acetyl-4-phenoxypyrazol-3-yl) acetate?
(1-acetyl-4-phenoxypyrazol-3-yl) acetate has a molecular weight of 260.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-4-phenoxypyrazol-3-yl) acetate is sourced from PubChem (CID 118430533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).