ethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate

C17H20N2O3 — CID 139388584

IUPACethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2c(C)ccc3[nH]ncc23)CC1=O
InChIInChI=1S/C17H20N2O3/c1-3-22-17(21)12-6-5-11(8-15(12)20)16-10(2)4-7-14-13(16)9-18-19-14/h4,7,9,11-12H,3,5-6,8H2,1-2H3,(H,18,19)
InChIKeyFLFQFJAQRALZOK-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.89
Rot. Bonds3

About ethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate

ethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate (PubChem CID 139388584) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate
PubChem CID139388584
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2c(C)ccc3[nH]ncc23)CC1=O
InChIInChI=1S/C17H20N2O3/c1-3-22-17(21)12-6-5-11(8-15(12)20)16-10(2)4-7-14-13(16)9-18-19-14/h4,7,9,11-12H,3,5-6,8H2,1-2H3,(H,18,19)
InChIKeyFLFQFJAQRALZOK-UHFFFAOYSA-N
XLogP2.89
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate (CID 139388584) is ethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2c(C)ccc3[nH]ncc23)CC1=O.
What is the InChIKey of ethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is FLFQFJAQRALZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-22-17(21)12-6-5-11(8-15(12)20)16-10(2)4-7-14-13(16)9-18-19-14/h4,7,9,11-12H,3,5-6,8H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate?
ethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 139388584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).