CID 22969544

C3H3BBrN3 — CID 22969544

IUPAC—
SMILES[B]n1ncc(Br)c1N
InChIInChI=1S/C3H3BBrN3/c4-8-3(6)2(5)1-7-8/h1H,6H2
InChIKeyYJYJORDYSICCIV-UHFFFAOYSA-N
MW171.79 g/mol
LogP0.16
Rot. Bonds

About CID 22969544

CID 22969544 (PubChem CID 22969544) has the molecular formula C3H3BBrN3 and a molecular weight of 171.79 g/mol.

Molecular Properties

Compound NameCID 22969544
PubChem CID22969544
Molecular FormulaC3H3BBrN3
Molecular Weight171.79 g/mol
Exact Mass170.96
IUPAC Name—
SMILES[B]n1ncc(Br)c1N
InChIInChI=1S/C3H3BBrN3/c4-8-3(6)2(5)1-7-8/h1H,6H2
InChIKeyYJYJORDYSICCIV-UHFFFAOYSA-N
XLogP0.16
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.79
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-Amino-4-bromopyrazole
CID 140079
4-Bromo-1h-pyrazol-3-amine hydrobromide
CID 44890751
5-azido-4-bromo-1H-pyrazole
CID 86101523
4-Bromo-1-hydroxypyrazol-3-amine
CID 176889423
3-Amino-4-bromopyrazole-1-sulfonamide
CID 131059441
4-bromo-5-hydrazinyl-1H-pyrazole
CID 165695470

Frequently Asked Questions

What is the IUPAC name of CID 22969544?
The IUPAC name of CID 22969544 (CID 22969544) is not available.
What is the SMILES notation for CID 22969544?
The canonical SMILES for CID 22969544 is [B]n1ncc(Br)c1N.
What is the InChIKey of CID 22969544?
The InChIKey is YJYJORDYSICCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BBrN3/c4-8-3(6)2(5)1-7-8/h1H,6H2.
What are the key properties of CID 22969544?
CID 22969544 has a molecular weight of 171.79 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22969544 is sourced from PubChem (CID 22969544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).