tert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate

C16H26BrN5O3 — CID 134228318

IUPACtert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2nc(Br)c(C(N)=O)c2N)CCC1
InChIInChI=1S/C16H26BrN5O3/c1-16(2,3)25-15(24)21-8-4-6-10(7-5-9-21)22-13(18)11(14(19)23)12(17)20-22/h10H,4-9,18H2,1-3H3,(H2,19,23)
InChIKeyHIUMCSUNCINUKC-UHFFFAOYSA-N
MW416.32 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate

tert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate (PubChem CID 134228318) has the molecular formula C16H26BrN5O3 and a molecular weight of 416.32 g/mol. Its IUPAC name is tert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate
PubChem CID134228318
Molecular FormulaC16H26BrN5O3
Molecular Weight416.32 g/mol
Exact Mass415.12
IUPAC Nametert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2nc(Br)c(C(N)=O)c2N)CCC1
InChIInChI=1S/C16H26BrN5O3/c1-16(2,3)25-15(24)21-8-4-6-10(7-5-9-21)22-13(18)11(14(19)23)12(17)20-22/h10H,4-9,18H2,1-3H3,(H2,19,23)
InChIKeyHIUMCSUNCINUKC-UHFFFAOYSA-N
XLogP2.68
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate?
The IUPAC name of tert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate (CID 134228318) is tert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate?
The canonical SMILES for tert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2nc(Br)c(C(N)=O)c2N)CCC1.
What is the InChIKey of tert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate?
The InChIKey is HIUMCSUNCINUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN5O3/c1-16(2,3)25-15(24)21-8-4-6-10(7-5-9-21)22-13(18)11(14(19)23)12(17)20-22/h10H,4-9,18H2,1-3H3,(H2,19,23).
What are the key properties of tert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate?
tert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate has a molecular weight of 416.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate is sourced from PubChem (CID 134228318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).