5-bromo-1-methyl-4-nitropyrazole

C4H4BrN3O2 — CID 1279587

IUPAC5-bromo-1-methyl-4-nitropyrazole
SMILESCn1ncc([N+](=O)[O-])c1Br
InChIInChI=1S/C4H4BrN3O2/c1-7-4(5)3(2-6-7)8(9)10/h2H,1H3
InChIKeyKCQAFBHIKMXFNB-UHFFFAOYSA-N
MW206.00 g/mol
LogP1.09
Rot. Bonds1

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

5-bromo-1-methyl-4-nitropyrazole (PubChem CID 1279587) has the molecular formula C4H4BrN3O2 and a molecular weight of 206.00 g/mol. Its IUPAC name is 5-bromo-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-bromo-1-methyl-4-nitropyrazole
PubChem CID1279587
Molecular FormulaC4H4BrN3O2
Molecular Weight206.00 g/mol
Exact Mass204.95
IUPAC Name5-bromo-1-methyl-4-nitropyrazole
SMILESCn1ncc([N+](=O)[O-])c1Br
InChIInChI=1S/C4H4BrN3O2/c1-7-4(5)3(2-6-7)8(9)10/h2H,1H3
InChIKeyKCQAFBHIKMXFNB-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 5-bromo-1-methyl-4-nitropyrazole?
The IUPAC name of 5-bromo-1-methyl-4-nitropyrazole (CID 1279587) is 5-bromo-1-methyl-4-nitropyrazole.
What is the SMILES notation for 5-bromo-1-methyl-4-nitropyrazole?
The canonical SMILES for 5-bromo-1-methyl-4-nitropyrazole is Cn1ncc([N+](=O)[O-])c1Br.
What is the InChIKey of 5-bromo-1-methyl-4-nitropyrazole?
The InChIKey is KCQAFBHIKMXFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrN3O2/c1-7-4(5)3(2-6-7)8(9)10/h2H,1H3.
What are the key properties of 5-bromo-1-methyl-4-nitropyrazole?
5-bromo-1-methyl-4-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 5-bromo-1-methyl-4-nitropyrazole is sourced from PubChem (CID 1279587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).