tert-butyl N-[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamate

C13H15BrN4O2 — CID 156512543

IUPACtert-butyl N-[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccnn1-c1ccc(Br)cn1
InChIInChI=1S/C13H15BrN4O2/c1-13(2,3)20-12(19)17-11-6-7-16-18(11)10-5-4-9(14)8-15-10/h4-8H,1-3H3,(H,17,19)
InChIKeyXVLCQUINZKHIGL-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.38
Rot. Bonds2

About tert-butyl N-[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamate

tert-butyl N-[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamate (PubChem CID 156512543) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamate
PubChem CID156512543
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Nametert-butyl N-[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccnn1-c1ccc(Br)cn1
InChIInChI=1S/C13H15BrN4O2/c1-13(2,3)20-12(19)17-11-6-7-16-18(11)10-5-4-9(14)8-15-10/h4-8H,1-3H3,(H,17,19)
InChIKeyXVLCQUINZKHIGL-UHFFFAOYSA-N
XLogP3.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamate (CID 156512543) is tert-butyl N-[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamate is CC(C)(C)OC(=O)Nc1ccnn1-c1ccc(Br)cn1.
What is the InChIKey of tert-butyl N-[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamate?
The InChIKey is XVLCQUINZKHIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-13(2,3)20-12(19)17-11-6-7-16-18(11)10-5-4-9(14)8-15-10/h4-8H,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamate?
tert-butyl N-[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamate has a molecular weight of 339.19 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamate is sourced from PubChem (CID 156512543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).