tert-butyl 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylate

C17H22F3N3O2 — CID 164710548

IUPACtert-butyl 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylate
SMILESCn1ncc(C2=CCC3(C2)CN(C(=O)OC(C)(C)C)C3)c1C(F)(F)F
InChIInChI=1S/C17H22F3N3O2/c1-15(2,3)25-14(24)23-9-16(10-23)6-5-11(7-16)12-8-21-22(4)13(12)17(18,19)20/h5,8H,6-7,9-10H2,1-4H3
InChIKeyQUGSDXYZPFGWQO-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.85
Rot. Bonds1

About tert-butyl 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylate

tert-butyl 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylate (PubChem CID 164710548) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is tert-butyl 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylate
PubChem CID164710548
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Nametert-butyl 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylate
SMILESCn1ncc(C2=CCC3(C2)CN(C(=O)OC(C)(C)C)C3)c1C(F)(F)F
InChIInChI=1S/C17H22F3N3O2/c1-15(2,3)25-14(24)23-9-16(10-23)6-5-11(7-16)12-8-21-22(4)13(12)17(18,19)20/h5,8H,6-7,9-10H2,1-4H3
InChIKeyQUGSDXYZPFGWQO-UHFFFAOYSA-N
XLogP3.85
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylate?
The IUPAC name of tert-butyl 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylate (CID 164710548) is tert-butyl 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylate?
The canonical SMILES for tert-butyl 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylate is Cn1ncc(C2=CCC3(C2)CN(C(=O)OC(C)(C)C)C3)c1C(F)(F)F.
What is the InChIKey of tert-butyl 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylate?
The InChIKey is QUGSDXYZPFGWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-15(2,3)25-14(24)23-9-16(10-23)6-5-11(7-16)12-8-21-22(4)13(12)17(18,19)20/h5,8H,6-7,9-10H2,1-4H3.
What are the key properties of tert-butyl 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylate?
tert-butyl 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylate has a molecular weight of 357.38 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylate is sourced from PubChem (CID 164710548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).