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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598
ethyl (3R)-4-oxo-1,2,3,9-tetrahydrocarbazole-3-carboxylate
CID 139081220
ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate
CID 23157134
ethyl 1-(4-oxocyclohexyl)piperidine-4-carboxylate
CID 169225994
ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate
CID 141245686
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate
CID 92529908
ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride
CID 53313902
ethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate
CID 89387939
ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 42574885

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).