4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine

C9H7BrN4O2 — CID 61175671

IUPAC4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
SMILESO=[N+]([O-])c1nn(Cc2ccncc2)cc1Br
InChIInChI=1S/C9H7BrN4O2/c10-8-6-13(12-9(8)14(15)16)5-7-1-3-11-4-2-7/h1-4,6H,5H2
InChIKeyGICCRLVQVGOXDE-UHFFFAOYSA-N
MW283.08 g/mol
LogP2.00
Rot. Bonds3

About 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine

4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine (PubChem CID 61175671) has the molecular formula C9H7BrN4O2 and a molecular weight of 283.08 g/mol. Its IUPAC name is 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine.

Molecular Properties

Compound Name4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
PubChem CID61175671
Molecular FormulaC9H7BrN4O2
Molecular Weight283.08 g/mol
Exact Mass281.98
IUPAC Name4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
SMILESO=[N+]([O-])c1nn(Cc2ccncc2)cc1Br
InChIInChI=1S/C9H7BrN4O2/c10-8-6-13(12-9(8)14(15)16)5-7-1-3-11-4-2-7/h1-4,6H,5H2
InChIKeyGICCRLVQVGOXDE-UHFFFAOYSA-N
XLogP2.00
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine?
The IUPAC name of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine (CID 61175671) is 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine.
What is the SMILES notation for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine?
The canonical SMILES for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine is O=[N+]([O-])c1nn(Cc2ccncc2)cc1Br.
What is the InChIKey of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine?
The InChIKey is GICCRLVQVGOXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O2/c10-8-6-13(12-9(8)14(15)16)5-7-1-3-11-4-2-7/h1-4,6H,5H2.
What are the key properties of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine?
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine has a molecular weight of 283.08 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine is sourced from PubChem (CID 61175671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).