tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H24F3N3O2 — CID 123701836

IUPACtert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCc1cc(C2C3CN(C(=O)OC(C)(C)C)CC32)n(CC(F)(F)F)n1
InChIInChI=1S/C17H24F3N3O2/c1-5-10-6-13(23(21-10)9-17(18,19)20)14-11-7-22(8-12(11)14)15(24)25-16(2,3)4/h6,11-12,14H,5,7-9H2,1-4H3
InChIKeyRMGXDIVWSLRPIF-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 123701836) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID123701836
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Nametert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCc1cc(C2C3CN(C(=O)OC(C)(C)C)CC32)n(CC(F)(F)F)n1
InChIInChI=1S/C17H24F3N3O2/c1-5-10-6-13(23(21-10)9-17(18,19)20)14-11-7-22(8-12(11)14)15(24)25-16(2,3)4/h6,11-12,14H,5,7-9H2,1-4H3
InChIKeyRMGXDIVWSLRPIF-UHFFFAOYSA-N
XLogP3.59
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90292731
1-tert-Butoxycarbonyl-4-(2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-(2H)-indazol-3-yl)piperidine
CID 21912773
1-[4-(1,3-Diethylpyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23557459
Tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 71226605
tert-butyl 4-(1-(3,3-difluorocyclopentyl)-3-iodo-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 90292736
tert-butyl (1S,5R)-6-[5-iodo-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90292784
Tert-butyl 6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 118620134
[4-[1-(3,3-Difluorocyclopentyl)-3-ethylpyrazol-5-yl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 123140818
Tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate
CID 123782421
Tert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate
CID 126489454
Tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 126489532
Methyl 2-methyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 134331624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 123701836) is tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCc1cc(C2C3CN(C(=O)OC(C)(C)C)CC32)n(CC(F)(F)F)n1.
What is the InChIKey of tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is RMGXDIVWSLRPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-5-10-6-13(23(21-10)9-17(18,19)20)14-11-7-22(8-12(11)14)15(24)25-16(2,3)4/h6,11-12,14H,5,7-9H2,1-4H3.
What are the key properties of tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 123701836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).