4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde

C10H6BrN3O3 — CID 54909745

IUPAC4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde
SMILESO=Cc1ccc(-n2cc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H6BrN3O3/c11-8-4-12-13(5-8)9-2-1-7(6-15)3-10(9)14(16)17/h1-6H
InChIKeyHTNODIFWKGUDJN-UHFFFAOYSA-N
MW296.08 g/mol
LogP2.36
Rot. Bonds3

About 4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde

4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde (PubChem CID 54909745) has the molecular formula C10H6BrN3O3 and a molecular weight of 296.08 g/mol. Its IUPAC name is 4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde
PubChem CID54909745
Molecular FormulaC10H6BrN3O3
Molecular Weight296.08 g/mol
Exact Mass294.96
IUPAC Name4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde
SMILESO=Cc1ccc(-n2cc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H6BrN3O3/c11-8-4-12-13(5-8)9-2-1-7(6-15)3-10(9)14(16)17/h1-6H
InChIKeyHTNODIFWKGUDJN-UHFFFAOYSA-N
XLogP2.36
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.08
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-bromopyrazol-1-yl)-3-nitrobenzaldehyde?
The IUPAC name of 4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde (CID 54909745) is 4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde is O=Cc1ccc(-n2cc(Br)cn2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde?
The InChIKey is HTNODIFWKGUDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3O3/c11-8-4-12-13(5-8)9-2-1-7(6-15)3-10(9)14(16)17/h1-6H.
What are the key properties of 4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde?
4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde has a molecular weight of 296.08 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde is sourced from PubChem (CID 54909745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).