3-bromo-1,5-dimethyl-4-nitropyrazole

C5H6BrN3O2 — CID 3094095

IUPAC3-bromo-1,5-dimethyl-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])c(Br)nn1C
InChIInChI=1S/C5H6BrN3O2/c1-3-4(9(10)11)5(6)7-8(3)2/h1-2H3
InChIKeyRTXKNQIPFOHRQE-UHFFFAOYSA-N
MW220.03 g/mol
LogP1.40
Rot. Bonds1

About 3-bromo-1,5-dimethyl-4-nitropyrazole

3-bromo-1,5-dimethyl-4-nitropyrazole (PubChem CID 3094095) has the molecular formula C5H6BrN3O2 and a molecular weight of 220.03 g/mol. Its IUPAC name is 3-bromo-1,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name3-bromo-1,5-dimethyl-4-nitropyrazole
PubChem CID3094095
Molecular FormulaC5H6BrN3O2
Molecular Weight220.03 g/mol
Exact Mass218.96
IUPAC Name3-bromo-1,5-dimethyl-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])c(Br)nn1C
InChIInChI=1S/C5H6BrN3O2/c1-3-4(9(10)11)5(6)7-8(3)2/h1-2H3
InChIKeyRTXKNQIPFOHRQE-UHFFFAOYSA-N
XLogP1.40
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.03
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-bromo-1,5-dimethyl-4-nitropyrazole?
The IUPAC name of 3-bromo-1,5-dimethyl-4-nitropyrazole (CID 3094095) is 3-bromo-1,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 3-bromo-1,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 3-bromo-1,5-dimethyl-4-nitropyrazole is Cc1c([N+](=O)[O-])c(Br)nn1C.
What is the InChIKey of 3-bromo-1,5-dimethyl-4-nitropyrazole?
The InChIKey is RTXKNQIPFOHRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN3O2/c1-3-4(9(10)11)5(6)7-8(3)2/h1-2H3.
What are the key properties of 3-bromo-1,5-dimethyl-4-nitropyrazole?
3-bromo-1,5-dimethyl-4-nitropyrazole has a molecular weight of 220.03 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 3094095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).