ethyl 2-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetate

C12H16N2O3 — CID 950072

IUPACethyl 2-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(C)c2c1CCCC2=O
InChIInChI=1S/C12H16N2O3/c1-3-17-11(16)7-14-9-5-4-6-10(15)12(9)8(2)13-14/h3-7H2,1-2H3
InChIKeyQZYUSZRMNZCHHO-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.27
Rot. Bonds3

About ethyl 2-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetate

ethyl 2-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetate (PubChem CID 950072) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetate
PubChem CID950072
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl 2-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(C)c2c1CCCC2=O
InChIInChI=1S/C12H16N2O3/c1-3-17-11(16)7-14-9-5-4-6-10(15)12(9)8(2)13-14/h3-7H2,1-2H3
InChIKeyQZYUSZRMNZCHHO-UHFFFAOYSA-N
XLogP1.27
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetate?
The IUPAC name of ethyl 2-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetate (CID 950072) is ethyl 2-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetate is CCOC(=O)Cn1nc(C)c2c1CCCC2=O.
What is the InChIKey of ethyl 2-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetate?
The InChIKey is QZYUSZRMNZCHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-17-11(16)7-14-9-5-4-6-10(15)12(9)8(2)13-14/h3-7H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetate?
ethyl 2-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetate has a molecular weight of 236.27 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetate is sourced from PubChem (CID 950072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).