4-bromo-1-deuteriopyrazole

C3H3BrN2 — CID 175718656

IUPAC4-bromo-1-deuteriopyrazole
SMILES[2H]n1cc(Br)cn1
InChIInChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)/i/hD
InChIKeyWVGCPEDBFHEHEZ-DYCDLGHISA-N
MW147.98 g/mol
LogP1.17
Rot. Bonds

About 4-bromo-1-deuteriopyrazole

4-bromo-1-deuteriopyrazole (PubChem CID 175718656) has the molecular formula C3H3BrN2 and a molecular weight of 147.98 g/mol. Its IUPAC name is 4-bromo-1-deuteriopyrazole.

Molecular Properties

Compound Name4-bromo-1-deuteriopyrazole
PubChem CID175718656
Molecular FormulaC3H3BrN2
Molecular Weight147.98 g/mol
Exact Mass146.95
IUPAC Name4-bromo-1-deuteriopyrazole
SMILES[2H]n1cc(Br)cn1
InChIInChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)/i/hD
InChIKeyWVGCPEDBFHEHEZ-DYCDLGHISA-N
XLogP1.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.98
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-deuteriopyrazole?
The IUPAC name of 4-bromo-1-deuteriopyrazole (CID 175718656) is 4-bromo-1-deuteriopyrazole.
What is the SMILES notation for 4-bromo-1-deuteriopyrazole?
The canonical SMILES for 4-bromo-1-deuteriopyrazole is [2H]n1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-deuteriopyrazole?
The InChIKey is WVGCPEDBFHEHEZ-DYCDLGHISA-N. The full InChI is InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)/i/hD.
What are the key properties of 4-bromo-1-deuteriopyrazole?
4-bromo-1-deuteriopyrazole has a molecular weight of 147.98 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-deuteriopyrazole is sourced from PubChem (CID 175718656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).