(1-acetyl-4-fluoroindazol-5-yl) acetate

C11H9FN2O3 — CID 69431575

IUPAC(1-acetyl-4-fluoroindazol-5-yl) acetate
SMILESCC(=O)Oc1ccc2c(cnn2C(C)=O)c1F
InChIInChI=1S/C11H9FN2O3/c1-6(15)14-9-3-4-10(17-7(2)16)11(12)8(9)5-13-14/h3-5H,1-2H3
InChIKeySIMZJZNWILDIRI-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.76
Rot. Bonds1

About (1-acetyl-4-fluoroindazol-5-yl) acetate

(1-acetyl-4-fluoroindazol-5-yl) acetate (PubChem CID 69431575) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is (1-acetyl-4-fluoroindazol-5-yl) acetate.

Molecular Properties

Compound Name(1-acetyl-4-fluoroindazol-5-yl) acetate
PubChem CID69431575
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Name(1-acetyl-4-fluoroindazol-5-yl) acetate
SMILESCC(=O)Oc1ccc2c(cnn2C(C)=O)c1F
InChIInChI=1S/C11H9FN2O3/c1-6(15)14-9-3-4-10(17-7(2)16)11(12)8(9)5-13-14/h3-5H,1-2H3
InChIKeySIMZJZNWILDIRI-UHFFFAOYSA-N
XLogP1.76
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.76
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 (1-acetyl-4-fluoroindazol-5-yl) acetate?
The IUPAC name of (1-acetyl-4-fluoroindazol-5-yl) acetate (CID 69431575) is (1-acetyl-4-fluoroindazol-5-yl) acetate.
What is the SMILES notation for (1-acetyl-4-fluoroindazol-5-yl) acetate?
The canonical SMILES for (1-acetyl-4-fluoroindazol-5-yl) acetate is CC(=O)Oc1ccc2c(cnn2C(C)=O)c1F.
What is the InChIKey of (1-acetyl-4-fluoroindazol-5-yl) acetate?
The InChIKey is SIMZJZNWILDIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c1-6(15)14-9-3-4-10(17-7(2)16)11(12)8(9)5-13-14/h3-5H,1-2H3.
What are the key properties of (1-acetyl-4-fluoroindazol-5-yl) acetate?
(1-acetyl-4-fluoroindazol-5-yl) acetate has a molecular weight of 236.20 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-4-fluoroindazol-5-yl) acetate is sourced from PubChem (CID 69431575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).