[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate

C16H17N3O3 — CID 2085783

IUPAC[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C16H17N3O3/c1-3-9-19(10-4-2)14(20)11-22-16(21)15-12-7-5-6-8-13(12)17-18-15/h3-8H,1-2,9-11H2,(H,17,18)
InChIKeyKAKDSBUTPNACCI-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.92
Rot. Bonds7

About [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2085783) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2085783
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C16H17N3O3/c1-3-9-19(10-4-2)14(20)11-22-16(21)15-12-7-5-6-8-13(12)17-18-15/h3-8H,1-2,9-11H2,(H,17,18)
InChIKeyKAKDSBUTPNACCI-UHFFFAOYSA-N
XLogP1.92
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2085783) is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate is C=CCN(CC=C)C(=O)COC(=O)c1n[nH]c2ccccc12.
What is the InChIKey of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is KAKDSBUTPNACCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-3-9-19(10-4-2)14(20)11-22-16(21)15-12-7-5-6-8-13(12)17-18-15/h3-8H,1-2,9-11H2,(H,17,18).
What are the key properties of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2085783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).