4-bromo-1-methyl-5-nitropyrazole

C4H4BrN3O2 — CID 1214117

IUPAC4-bromo-1-methyl-5-nitropyrazole
SMILESCn1ncc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C4H4BrN3O2/c1-7-4(8(9)10)3(5)2-6-7/h2H,1H3
InChIKeyVRXGHSCAAADKCM-UHFFFAOYSA-N
MW206.00 g/mol
LogP1.09
Rot. Bonds1

About 4-bromo-1-methyl-5-nitropyrazole

4-bromo-1-methyl-5-nitropyrazole (PubChem CID 1214117) has the molecular formula C4H4BrN3O2 and a molecular weight of 206.00 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-5-nitropyrazole
PubChem CID1214117
Molecular FormulaC4H4BrN3O2
Molecular Weight206.00 g/mol
Exact Mass204.95
IUPAC Name4-bromo-1-methyl-5-nitropyrazole
SMILESCn1ncc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C4H4BrN3O2/c1-7-4(8(9)10)3(5)2-6-7/h2H,1H3
InChIKeyVRXGHSCAAADKCM-UHFFFAOYSA-N
XLogP1.09
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.00
LogP ≤ 51.09
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 4-bromo-1-methyl-5-nitropyrazole?
The IUPAC name of 4-bromo-1-methyl-5-nitropyrazole (CID 1214117) is 4-bromo-1-methyl-5-nitropyrazole.
What is the SMILES notation for 4-bromo-1-methyl-5-nitropyrazole?
The canonical SMILES for 4-bromo-1-methyl-5-nitropyrazole is Cn1ncc(Br)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-methyl-5-nitropyrazole?
The InChIKey is VRXGHSCAAADKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrN3O2/c1-7-4(8(9)10)3(5)2-6-7/h2H,1H3.
What are the key properties of 4-bromo-1-methyl-5-nitropyrazole?
4-bromo-1-methyl-5-nitropyrazole has a molecular weight of 206.00 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-nitropyrazole is sourced from PubChem (CID 1214117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).