1-(4-bromophenyl)-3,5-dinitropyrazole

C9H5BrN4O4 — CID 163214709

IUPAC1-(4-bromophenyl)-3,5-dinitropyrazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C9H5BrN4O4/c10-6-1-3-7(4-2-6)12-9(14(17)18)5-8(11-12)13(15)16/h1-5H
InChIKeyTWLWRJQQEBIPCU-UHFFFAOYSA-N
MW313.07 g/mol
LogP2.45
Rot. Bonds3

About 1-(4-bromophenyl)-3,5-dinitropyrazole

1-(4-bromophenyl)-3,5-dinitropyrazole (PubChem CID 163214709) has the molecular formula C9H5BrN4O4 and a molecular weight of 313.07 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3,5-dinitropyrazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-3,5-dinitropyrazole
PubChem CID163214709
Molecular FormulaC9H5BrN4O4
Molecular Weight313.07 g/mol
Exact Mass311.95
IUPAC Name1-(4-bromophenyl)-3,5-dinitropyrazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C9H5BrN4O4/c10-6-1-3-7(4-2-6)12-9(14(17)18)5-8(11-12)13(15)16/h1-5H
InChIKeyTWLWRJQQEBIPCU-UHFFFAOYSA-N
XLogP2.45
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(4-bromophenyl)-3,5-dinitropyrazole?
The IUPAC name of 1-(4-bromophenyl)-3,5-dinitropyrazole (CID 163214709) is 1-(4-bromophenyl)-3,5-dinitropyrazole.
What is the SMILES notation for 1-(4-bromophenyl)-3,5-dinitropyrazole?
The canonical SMILES for 1-(4-bromophenyl)-3,5-dinitropyrazole is O=[N+]([O-])c1cc([N+](=O)[O-])n(-c2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenyl)-3,5-dinitropyrazole?
The InChIKey is TWLWRJQQEBIPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN4O4/c10-6-1-3-7(4-2-6)12-9(14(17)18)5-8(11-12)13(15)16/h1-5H.
What are the key properties of 1-(4-bromophenyl)-3,5-dinitropyrazole?
1-(4-bromophenyl)-3,5-dinitropyrazole has a molecular weight of 313.07 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3,5-dinitropyrazole is sourced from PubChem (CID 163214709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).