1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate

C11H14N2O3 — CID 174631058

IUPAC1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate
SMILESCC(=O)OC(C)n1ncc2c1CCCC2=O
InChIInChI=1S/C11H14N2O3/c1-7(16-8(2)14)13-10-4-3-5-11(15)9(10)6-12-13/h6-7H,3-5H2,1-2H3
InChIKeyPYUXZEZZXCUZRL-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.48
Rot. Bonds2

About 1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate

1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate (PubChem CID 174631058) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate.

Molecular Properties

Compound Name1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate
PubChem CID174631058
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate
SMILESCC(=O)OC(C)n1ncc2c1CCCC2=O
InChIInChI=1S/C11H14N2O3/c1-7(16-8(2)14)13-10-4-3-5-11(15)9(10)6-12-13/h6-7H,3-5H2,1-2H3
InChIKeyPYUXZEZZXCUZRL-UHFFFAOYSA-N
XLogP1.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate?
The IUPAC name of 1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate (CID 174631058) is 1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate.
What is the SMILES notation for 1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate?
The canonical SMILES for 1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate is CC(=O)OC(C)n1ncc2c1CCCC2=O.
What is the InChIKey of 1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate?
The InChIKey is PYUXZEZZXCUZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7(16-8(2)14)13-10-4-3-5-11(15)9(10)6-12-13/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate?
1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate has a molecular weight of 222.24 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate is sourced from PubChem (CID 174631058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).