5-azido-4-bromo-1H-pyrazole

C3H2BrN5 — CID 86101523

IUPAC5-azido-4-bromo-1H-pyrazole
SMILES[N-]=[N+]=Nc1[nH]ncc1Br
InChIInChI=1S/C3H2BrN5/c4-2-1-6-7-3(2)8-9-5/h1H,(H,6,7)
InChIKeySRPWHEQRPJHLPR-UHFFFAOYSA-N
MW187.99 g/mol
LogP2.11
Rot. Bonds1

About 5-azido-4-bromo-1H-pyrazole

5-azido-4-bromo-1H-pyrazole (PubChem CID 86101523) has the molecular formula C3H2BrN5 and a molecular weight of 187.99 g/mol. Its IUPAC name is 5-azido-4-bromo-1H-pyrazole.

Molecular Properties

Compound Name5-azido-4-bromo-1H-pyrazole
PubChem CID86101523
Molecular FormulaC3H2BrN5
Molecular Weight187.99 g/mol
Exact Mass186.95
IUPAC Name5-azido-4-bromo-1H-pyrazole
SMILES[N-]=[N+]=Nc1[nH]ncc1Br
InChIInChI=1S/C3H2BrN5/c4-2-1-6-7-3(2)8-9-5/h1H,(H,6,7)
InChIKeySRPWHEQRPJHLPR-UHFFFAOYSA-N
XLogP2.11
TPSA77.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.99
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-azido-4-bromo-1H-pyrazole?
The IUPAC name of 5-azido-4-bromo-1H-pyrazole (CID 86101523) is 5-azido-4-bromo-1H-pyrazole.
What is the SMILES notation for 5-azido-4-bromo-1H-pyrazole?
The canonical SMILES for 5-azido-4-bromo-1H-pyrazole is [N-]=[N+]=Nc1[nH]ncc1Br.
What is the InChIKey of 5-azido-4-bromo-1H-pyrazole?
The InChIKey is SRPWHEQRPJHLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrN5/c4-2-1-6-7-3(2)8-9-5/h1H,(H,6,7).
What are the key properties of 5-azido-4-bromo-1H-pyrazole?
5-azido-4-bromo-1H-pyrazole has a molecular weight of 187.99 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-4-bromo-1H-pyrazole is sourced from PubChem (CID 86101523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).