ethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate

C12H16N2O3 — CID 22402933

IUPACethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate
SMILESCCOC(=O)C1CCc2c(c(C)nn2C)C1=O
InChIInChI=1S/C12H16N2O3/c1-4-17-12(16)8-5-6-9-10(11(8)15)7(2)13-14(9)3/h8H,4-6H2,1-3H3
InChIKeySPQUJSKUUXIHGJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.04
Rot. Bonds2

About ethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate

ethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate (PubChem CID 22402933) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate
PubChem CID22402933
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate
SMILESCCOC(=O)C1CCc2c(c(C)nn2C)C1=O
InChIInChI=1S/C12H16N2O3/c1-4-17-12(16)8-5-6-9-10(11(8)15)7(2)13-14(9)3/h8H,4-6H2,1-3H3
InChIKeySPQUJSKUUXIHGJ-UHFFFAOYSA-N
XLogP1.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate (CID 22402933) is ethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate is CCOC(=O)C1CCc2c(c(C)nn2C)C1=O.
What is the InChIKey of ethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate?
The InChIKey is SPQUJSKUUXIHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-17-12(16)8-5-6-9-10(11(8)15)7(2)13-14(9)3/h8H,4-6H2,1-3H3.
What are the key properties of ethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate?
ethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate is sourced from PubChem (CID 22402933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).