tert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate

C15H20BrN5O2 — CID 118283603

IUPACtert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3nc(Br)c(C#N)c3N)C2)C1
InChIInChI=1S/C15H20BrN5O2/c1-14(2,3)23-13(22)20-7-15(8-20)4-9(5-15)21-12(18)10(6-17)11(16)19-21/h9H,4-5,7-8,18H2,1-3H3
InChIKeyVCAXCCAZOQPGTP-UHFFFAOYSA-N
MW382.26 g/mol
LogP2.67
Rot. Bonds1

About tert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 118283603) has the molecular formula C15H20BrN5O2 and a molecular weight of 382.26 g/mol. Its IUPAC name is tert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID118283603
Molecular FormulaC15H20BrN5O2
Molecular Weight382.26 g/mol
Exact Mass381.08
IUPAC Nametert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3nc(Br)c(C#N)c3N)C2)C1
InChIInChI=1S/C15H20BrN5O2/c1-14(2,3)23-13(22)20-7-15(8-20)4-9(5-15)21-12(18)10(6-17)11(16)19-21/h9H,4-5,7-8,18H2,1-3H3
InChIKeyVCAXCCAZOQPGTP-UHFFFAOYSA-N
XLogP2.67
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 118283603) is tert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(n3nc(Br)c(C#N)c3N)C2)C1.
What is the InChIKey of tert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is VCAXCCAZOQPGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5O2/c1-14(2,3)23-13(22)20-7-15(8-20)4-9(5-15)21-12(18)10(6-17)11(16)19-21/h9H,4-5,7-8,18H2,1-3H3.
What are the key properties of tert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 382.26 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 118283603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).