tert-butyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

C11H16BrN3O2 — CID 169107925

IUPACtert-butyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nn2c(c1Br)CNCC2
InChIInChI=1S/C11H16BrN3O2/c1-11(2,3)17-10(16)9-8(12)7-6-13-4-5-15(7)14-9/h13H,4-6H2,1-3H3
InChIKeyFPJNKTRCWWZZNJ-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.70
Rot. Bonds1

About tert-butyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

tert-butyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 169107925) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is tert-butyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID169107925
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Nametert-butyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nn2c(c1Br)CNCC2
InChIInChI=1S/C11H16BrN3O2/c1-11(2,3)17-10(16)9-8(12)7-6-13-4-5-15(7)14-9/h13H,4-6H2,1-3H3
InChIKeyFPJNKTRCWWZZNJ-UHFFFAOYSA-N
XLogP1.70
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate (CID 169107925) is tert-butyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)c1nn2c(c1Br)CNCC2.
What is the InChIKey of tert-butyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is FPJNKTRCWWZZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-11(2,3)17-10(16)9-8(12)7-6-13-4-5-15(7)14-9/h13H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate?
tert-butyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 302.17 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 169107925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).