tert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C16H19F5N4O4 — CID 135342031

IUPACtert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3cc([N+](=O)[O-])c(C(F)(F)C(F)(F)F)n3)C2)C1
InChIInChI=1S/C16H19F5N4O4/c1-13(2,3)29-12(26)23-7-14(8-23)4-9(5-14)24-6-10(25(27)28)11(22-24)15(17,18)16(19,20)21/h6,9H,4-5,7-8H2,1-3H3
InChIKeyZJXBKOJFYRUGCE-UHFFFAOYSA-N
MW426.34 g/mol
LogP4.02
Rot. Bonds3

About tert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 135342031) has the molecular formula C16H19F5N4O4 and a molecular weight of 426.34 g/mol. Its IUPAC name is tert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID135342031
Molecular FormulaC16H19F5N4O4
Molecular Weight426.34 g/mol
Exact Mass426.13
IUPAC Nametert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3cc([N+](=O)[O-])c(C(F)(F)C(F)(F)F)n3)C2)C1
InChIInChI=1S/C16H19F5N4O4/c1-13(2,3)29-12(26)23-7-14(8-23)4-9(5-14)24-6-10(25(27)28)11(22-24)15(17,18)16(19,20)21/h6,9H,4-5,7-8H2,1-3H3
InChIKeyZJXBKOJFYRUGCE-UHFFFAOYSA-N
XLogP4.02
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 135342031) is tert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(n3cc([N+](=O)[O-])c(C(F)(F)C(F)(F)F)n3)C2)C1.
What is the InChIKey of tert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is ZJXBKOJFYRUGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5N4O4/c1-13(2,3)29-12(26)23-7-14(8-23)4-9(5-14)24-6-10(25(27)28)11(22-24)15(17,18)16(19,20)21/h6,9H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 426.34 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 135342031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).