tert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane

C19H36N2O3 — CID 144505592

IUPACtert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane
SMILESCC.CC.CCn1c(=O)c2c(n1CC(=O)OC(C)(C)C)CCCC2
InChIInChI=1S/C15H24N2O3.2C2H6/c1-5-16-14(19)11-8-6-7-9-12(11)17(16)10-13(18)20-15(2,3)4;2*1-2/h5-10H2,1-4H3;2*1-2H3
InChIKeyXWZJRBJTMFAWHM-UHFFFAOYSA-N
MW340.51 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane

tert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane (PubChem CID 144505592) has the molecular formula C19H36N2O3 and a molecular weight of 340.51 g/mol. Its IUPAC name is tert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane
PubChem CID144505592
Molecular FormulaC19H36N2O3
Molecular Weight340.51 g/mol
Exact Mass340.27
IUPAC Nametert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane
SMILESCC.CC.CCn1c(=O)c2c(n1CC(=O)OC(C)(C)C)CCCC2
InChIInChI=1S/C15H24N2O3.2C2H6/c1-5-16-14(19)11-8-6-7-9-12(11)17(16)10-13(18)20-15(2,3)4;2*1-2/h5-10H2,1-4H3;2*1-2H3
InChIKeyXWZJRBJTMFAWHM-UHFFFAOYSA-N
XLogP3.94
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)acetate
CID 66022357
tert-butyl 2-(2-ethyl-3-oxo-2,3,4,5,6,7-hexahydro-1H-indazol-1-yl)acetate
CID 71186831
2-(2-ethyl-3-oxo-2,3,4,5,6,7-hexahydro-1H-indazol-1-yl)acetic acid
CID 71186933
tert-butyl 2-(3-oxo-2,3,4,5,6,7-hexahydro-1H-indazol-1-yl)acetate
CID 71187040
tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;ethane
CID 144505809

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane?
The IUPAC name of tert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane (CID 144505592) is tert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane.
What is the SMILES notation for tert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane?
The canonical SMILES for tert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane is CC.CC.CCn1c(=O)c2c(n1CC(=O)OC(C)(C)C)CCCC2.
What is the InChIKey of tert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane?
The InChIKey is XWZJRBJTMFAWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3.2C2H6/c1-5-16-14(19)11-8-6-7-9-12(11)17(16)10-13(18)20-15(2,3)4;2*1-2/h5-10H2,1-4H3;2*1-2H3.
What are the key properties of tert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane?
tert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane has a molecular weight of 340.51 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane is sourced from PubChem (CID 144505592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).