ethyl 3-[amino(ethoxycarbonyl)amino]-1H-indazole-5-carboxylate

C13H16N4O4 — CID 21390908

IUPACethyl 3-[amino(ethoxycarbonyl)amino]-1H-indazole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]nc(N(N)C(=O)OCC)c2c1
InChIInChI=1S/C13H16N4O4/c1-3-20-12(18)8-5-6-10-9(7-8)11(16-15-10)17(14)13(19)21-4-2/h5-7H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyJUHBVETUKLQUID-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.58
Rot. Bonds4

About ethyl 3-[amino(ethoxycarbonyl)amino]-1H-indazole-5-carboxylate

ethyl 3-[amino(ethoxycarbonyl)amino]-1H-indazole-5-carboxylate (PubChem CID 21390908) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is ethyl 3-[amino(ethoxycarbonyl)amino]-1H-indazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[amino(ethoxycarbonyl)amino]-1H-indazole-5-carboxylate
PubChem CID21390908
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Nameethyl 3-[amino(ethoxycarbonyl)amino]-1H-indazole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]nc(N(N)C(=O)OCC)c2c1
InChIInChI=1S/C13H16N4O4/c1-3-20-12(18)8-5-6-10-9(7-8)11(16-15-10)17(14)13(19)21-4-2/h5-7H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyJUHBVETUKLQUID-UHFFFAOYSA-N
XLogP1.58
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[amino(ethoxycarbonyl)amino]-1H-indazole-5-carboxylate?
The IUPAC name of ethyl 3-[amino(ethoxycarbonyl)amino]-1H-indazole-5-carboxylate (CID 21390908) is ethyl 3-[amino(ethoxycarbonyl)amino]-1H-indazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[amino(ethoxycarbonyl)amino]-1H-indazole-5-carboxylate?
The canonical SMILES for ethyl 3-[amino(ethoxycarbonyl)amino]-1H-indazole-5-carboxylate is CCOC(=O)c1ccc2[nH]nc(N(N)C(=O)OCC)c2c1.
What is the InChIKey of ethyl 3-[amino(ethoxycarbonyl)amino]-1H-indazole-5-carboxylate?
The InChIKey is JUHBVETUKLQUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-3-20-12(18)8-5-6-10-9(7-8)11(16-15-10)17(14)13(19)21-4-2/h5-7H,3-4,14H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-[amino(ethoxycarbonyl)amino]-1H-indazole-5-carboxylate?
ethyl 3-[amino(ethoxycarbonyl)amino]-1H-indazole-5-carboxylate has a molecular weight of 292.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[amino(ethoxycarbonyl)amino]-1H-indazole-5-carboxylate is sourced from PubChem (CID 21390908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).