ethyl (7R)-2,7-dimethyl-4-oxo-7H-indazole-5-carboxylate

C12H14N2O3 — CID 99908739

IUPACethyl (7R)-2,7-dimethyl-4-oxo-7H-indazole-5-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C)c2nn(C)cc2C1=O
InChIInChI=1S/C12H14N2O3/c1-4-17-12(16)8-5-7(2)10-9(11(8)15)6-14(3)13-10/h5-7H,4H2,1-3H3/t7-/m1/s1
InChIKeyIQYRUDLQIRKAHU-SSDOTTSWSA-N
MW234.25 g/mol
LogP1.21
Rot. Bonds2

About ethyl (7R)-2,7-dimethyl-4-oxo-7H-indazole-5-carboxylate

ethyl (7R)-2,7-dimethyl-4-oxo-7H-indazole-5-carboxylate (PubChem CID 99908739) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl (7R)-2,7-dimethyl-4-oxo-7H-indazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-2,7-dimethyl-4-oxo-7H-indazole-5-carboxylate
PubChem CID99908739
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethyl (7R)-2,7-dimethyl-4-oxo-7H-indazole-5-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C)c2nn(C)cc2C1=O
InChIInChI=1S/C12H14N2O3/c1-4-17-12(16)8-5-7(2)10-9(11(8)15)6-14(3)13-10/h5-7H,4H2,1-3H3/t7-/m1/s1
InChIKeyIQYRUDLQIRKAHU-SSDOTTSWSA-N
XLogP1.21
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-2,7-dimethyl-4-oxo-7H-indazole-5-carboxylate?
The IUPAC name of ethyl (7R)-2,7-dimethyl-4-oxo-7H-indazole-5-carboxylate (CID 99908739) is ethyl (7R)-2,7-dimethyl-4-oxo-7H-indazole-5-carboxylate.
What is the SMILES notation for ethyl (7R)-2,7-dimethyl-4-oxo-7H-indazole-5-carboxylate?
The canonical SMILES for ethyl (7R)-2,7-dimethyl-4-oxo-7H-indazole-5-carboxylate is CCOC(=O)C1=C[C@@H](C)c2nn(C)cc2C1=O.
What is the InChIKey of ethyl (7R)-2,7-dimethyl-4-oxo-7H-indazole-5-carboxylate?
The InChIKey is IQYRUDLQIRKAHU-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-4-17-12(16)8-5-7(2)10-9(11(8)15)6-14(3)13-10/h5-7H,4H2,1-3H3/t7-/m1/s1.
What are the key properties of ethyl (7R)-2,7-dimethyl-4-oxo-7H-indazole-5-carboxylate?
ethyl (7R)-2,7-dimethyl-4-oxo-7H-indazole-5-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-2,7-dimethyl-4-oxo-7H-indazole-5-carboxylate is sourced from PubChem (CID 99908739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).