potassium;ethyl 3-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate;hexakis(tritide)

C15H26KN2O5-5 — CID 157326738

IUPACpotassium;ethyl 3-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate;hexakis(tritide)
SMILESCCOC(=O)CC(=O)C1CCc2nn(CC(=O)OC)cc2C1.[3H-].[3H-].[3H-].[3H-].[3H-].[3H-].[K+]
InChIInChI=1S/C15H20N2O5.K.6H/c1-3-22-14(19)7-13(18)10-4-5-12-11(6-10)8-17(16-12)9-15(20)21-2;;;;;;;/h8,10H,3-7,9H2,1-2H3;;;;;;;/q;+1;6*-1/i;;6*1+2
InChIKeyHKHDZAPZOMHGJP-UITAOIBBSA-N
MW365.53 g/mol
LogP-1.64
Rot. Bonds6

About potassium;ethyl 3-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate;hexakis(tritide)

potassium;ethyl 3-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate;hexakis(tritide) (PubChem CID 157326738) has the molecular formula C15H26KN2O5-5 and a molecular weight of 365.53 g/mol. Its IUPAC name is potassium;ethyl 3-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate;hexakis(tritide).

Molecular Properties

Compound Namepotassium;ethyl 3-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate;hexakis(tritide)
PubChem CID157326738
Molecular FormulaC15H26KN2O5-5
Molecular Weight365.53 g/mol
Exact Mass365.20
IUPAC Namepotassium;ethyl 3-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate;hexakis(tritide)
SMILESCCOC(=O)CC(=O)C1CCc2nn(CC(=O)OC)cc2C1.[3H-].[3H-].[3H-].[3H-].[3H-].[3H-].[K+]
InChIInChI=1S/C15H20N2O5.K.6H/c1-3-22-14(19)7-13(18)10-4-5-12-11(6-10)8-17(16-12)9-15(20)21-2;;;;;;;/h8,10H,3-7,9H2,1-2H3;;;;;;;/q;+1;6*-1/i;;6*1+2
InChIKeyHKHDZAPZOMHGJP-UITAOIBBSA-N
XLogP-1.64
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 potassium;ethyl 3-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate;hexakis(tritide)?
The IUPAC name of potassium;ethyl 3-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate;hexakis(tritide) (CID 157326738) is potassium;ethyl 3-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate;hexakis(tritide).
What is the SMILES notation for potassium;ethyl 3-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate;hexakis(tritide)?
The canonical SMILES for potassium;ethyl 3-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate;hexakis(tritide) is CCOC(=O)CC(=O)C1CCc2nn(CC(=O)OC)cc2C1.[3H-].[3H-].[3H-].[3H-].[3H-].[3H-].[K+].
What is the InChIKey of potassium;ethyl 3-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate;hexakis(tritide)?
The InChIKey is HKHDZAPZOMHGJP-UITAOIBBSA-N. The full InChI is InChI=1S/C15H20N2O5.K.6H/c1-3-22-14(19)7-13(18)10-4-5-12-11(6-10)8-17(16-12)9-15(20)21-2;;;;;;;/h8,10H,3-7,9H2,1-2H3;;;;;;;/q;+1;6*-1/i;;6*1+2.
What are the key properties of potassium;ethyl 3-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate;hexakis(tritide)?
potassium;ethyl 3-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate;hexakis(tritide) has a molecular weight of 365.53 g/mol, XLogP of -1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethyl 3-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate;hexakis(tritide) is sourced from PubChem (CID 157326738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).