tert-butyl (1S,3R)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate

C16H20BrN5O2 — CID 138498367

IUPACtert-butyl (1S,3R)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C3C(n4nc(Br)c(C#N)c4N)C[C@]23C1
InChIInChI=1S/C16H20BrN5O2/c1-15(2,3)24-14(23)21-6-9-11-10(4-16(9,11)7-21)22-13(19)8(5-18)12(17)20-22/h9-11H,4,6-7,19H2,1-3H3/t9?,10?,11?,16-/m0/s1
InChIKeyWUGALOWJLZXEJG-GDYDCOEYSA-N
MW394.27 g/mol
LogP2.53
Rot. Bonds1

About tert-butyl (1S,3R)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate

tert-butyl (1S,3R)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate (PubChem CID 138498367) has the molecular formula C16H20BrN5O2 and a molecular weight of 394.27 g/mol. Its IUPAC name is tert-butyl (1S,3R)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate
PubChem CID138498367
Molecular FormulaC16H20BrN5O2
Molecular Weight394.27 g/mol
Exact Mass393.08
IUPAC Nametert-butyl (1S,3R)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C3C(n4nc(Br)c(C#N)c4N)C[C@]23C1
InChIInChI=1S/C16H20BrN5O2/c1-15(2,3)24-14(23)21-6-9-11-10(4-16(9,11)7-21)22-13(19)8(5-18)12(17)20-22/h9-11H,4,6-7,19H2,1-3H3/t9?,10?,11?,16-/m0/s1
InChIKeyWUGALOWJLZXEJG-GDYDCOEYSA-N
XLogP2.53
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate?
The IUPAC name of tert-butyl (1S,3R)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate (CID 138498367) is tert-butyl (1S,3R)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate?
The canonical SMILES for tert-butyl (1S,3R)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate is CC(C)(C)OC(=O)N1CC2C3C(n4nc(Br)c(C#N)c4N)C[C@]23C1.
What is the InChIKey of tert-butyl (1S,3R)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate?
The InChIKey is WUGALOWJLZXEJG-GDYDCOEYSA-N. The full InChI is InChI=1S/C16H20BrN5O2/c1-15(2,3)24-14(23)21-6-9-11-10(4-16(9,11)7-21)22-13(19)8(5-18)12(17)20-22/h9-11H,4,6-7,19H2,1-3H3/t9?,10?,11?,16-/m0/s1.
What are the key properties of tert-butyl (1S,3R)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate?
tert-butyl (1S,3R)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate has a molecular weight of 394.27 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate is sourced from PubChem (CID 138498367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).