tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C15H20F3N3O2 — CID 153332974

IUPACtert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(c2cnn(CC(F)(F)F)c2)C1
InChIInChI=1S/C15H20F3N3O2/c1-13(2,3)23-12(22)20-6-10-4-14(10,8-20)11-5-19-21(7-11)9-15(16,17)18/h5,7,10H,4,6,8-9H2,1-3H3
InChIKeyPKPBNMRFYUIEDJ-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 153332974) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID153332974
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Nametert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(c2cnn(CC(F)(F)F)c2)C1
InChIInChI=1S/C15H20F3N3O2/c1-13(2,3)23-12(22)20-6-10-4-14(10,8-20)11-5-19-21(7-11)9-15(16,17)18/h5,7,10H,4,6,8-9H2,1-3H3
InChIKeyPKPBNMRFYUIEDJ-UHFFFAOYSA-N
XLogP2.95
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 153332974) is tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC2(c2cnn(CC(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PKPBNMRFYUIEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-13(2,3)23-12(22)20-6-10-4-14(10,8-20)11-5-19-21(7-11)9-15(16,17)18/h5,7,10H,4,6,8-9H2,1-3H3.
What are the key properties of tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 331.34 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 153332974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).