ethyl 4-(2H-indazol-3-yl)-3-oxobutanoate

C13H14N2O3 — CID 147446393

IUPACethyl 4-(2H-indazol-3-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cc1[nH]nc2ccccc12
InChIInChI=1S/C13H14N2O3/c1-2-18-13(17)8-9(16)7-12-10-5-3-4-6-11(10)14-15-12/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyDXEXRVJYKDEMIF-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.63
Rot. Bonds5

About ethyl 4-(2H-indazol-3-yl)-3-oxobutanoate

ethyl 4-(2H-indazol-3-yl)-3-oxobutanoate (PubChem CID 147446393) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 4-(2H-indazol-3-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2H-indazol-3-yl)-3-oxobutanoate
PubChem CID147446393
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 4-(2H-indazol-3-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cc1[nH]nc2ccccc12
InChIInChI=1S/C13H14N2O3/c1-2-18-13(17)8-9(16)7-12-10-5-3-4-6-11(10)14-15-12/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyDXEXRVJYKDEMIF-UHFFFAOYSA-N
XLogP1.63
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.63
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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Related Compounds

ethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid
CID 158451727
ethyl 2-(5-bromo-2H-indazol-3-yl)acetate
CID 54553122
2H-indazol-3-ylmethyl acetate
CID 142092593
3-[ethyl-[2-(2H-indazol-3-yl)acetyl]amino]propanoic acid
CID 119191644
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone
CID 133265851
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone
CID 119646692
N-(2-aminoethyl)-2-(2H-indazol-3-yl)acetamide;hydrochloride
CID 119384110
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-(2H-indazol-3-yl)acetamide
CID 111596489
3-[[2-(2H-indazol-3-yl)acetyl]amino]butanoic acid
CID 119221464
2-[[2-(2H-indazol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119200733
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(2H-indazol-3-yl)acetamide;hydrochloride
CID 119574460
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(2H-indazol-3-yl)acetamide;hydrochloride
CID 119599173

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2H-indazol-3-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(2H-indazol-3-yl)-3-oxobutanoate (CID 147446393) is ethyl 4-(2H-indazol-3-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2H-indazol-3-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2H-indazol-3-yl)-3-oxobutanoate is CCOC(=O)CC(=O)Cc1[nH]nc2ccccc12.
What is the InChIKey of ethyl 4-(2H-indazol-3-yl)-3-oxobutanoate?
The InChIKey is DXEXRVJYKDEMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-18-13(17)8-9(16)7-12-10-5-3-4-6-11(10)14-15-12/h3-6H,2,7-8H2,1H3,(H,14,15).
What are the key properties of ethyl 4-(2H-indazol-3-yl)-3-oxobutanoate?
ethyl 4-(2H-indazol-3-yl)-3-oxobutanoate has a molecular weight of 246.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2H-indazol-3-yl)-3-oxobutanoate is sourced from PubChem (CID 147446393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).