tert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate

C16H22BrN5O2 — CID 129255277

IUPACtert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3nc(Br)c(C#N)c3N)C2)C1
InChIInChI=1S/C16H22BrN5O2/c1-15(2,3)24-14(23)21-5-4-16(9-21)6-10(7-16)22-13(19)11(8-18)12(17)20-22/h10H,4-7,9,19H2,1-3H3
InChIKeyJEZXHPPHYFGPNC-UHFFFAOYSA-N
MW396.29 g/mol
LogP3.06
Rot. Bonds1

About tert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 129255277) has the molecular formula C16H22BrN5O2 and a molecular weight of 396.29 g/mol. Its IUPAC name is tert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID129255277
Molecular FormulaC16H22BrN5O2
Molecular Weight396.29 g/mol
Exact Mass395.10
IUPAC Nametert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3nc(Br)c(C#N)c3N)C2)C1
InChIInChI=1S/C16H22BrN5O2/c1-15(2,3)24-14(23)21-5-4-16(9-21)6-10(7-16)22-13(19)11(8-18)12(17)20-22/h10H,4-7,9,19H2,1-3H3
InChIKeyJEZXHPPHYFGPNC-UHFFFAOYSA-N
XLogP3.06
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate (CID 129255277) is tert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(n3nc(Br)c(C#N)c3N)C2)C1.
What is the InChIKey of tert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is JEZXHPPHYFGPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5O2/c1-15(2,3)24-14(23)21-5-4-16(9-21)6-10(7-16)22-13(19)11(8-18)12(17)20-22/h10H,4-7,9,19H2,1-3H3.
What are the key properties of tert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 396.29 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 129255277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).