3-bromo-1-methyl-4-nitropyrazole

C4H4BrN3O2 — CID 13185127

IUPAC3-bromo-1-methyl-4-nitropyrazole
SMILESCn1cc([N+](=O)[O-])c(Br)n1
InChIInChI=1S/C4H4BrN3O2/c1-7-2-3(8(9)10)4(5)6-7/h2H,1H3
InChIKeyBHFRSRAZJCLLDY-UHFFFAOYSA-N
MW206.00 g/mol
LogP1.09
Rot. Bonds1

About 3-bromo-1-methyl-4-nitropyrazole

3-bromo-1-methyl-4-nitropyrazole (PubChem CID 13185127) has the molecular formula C4H4BrN3O2 and a molecular weight of 206.00 g/mol. Its IUPAC name is 3-bromo-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name3-bromo-1-methyl-4-nitropyrazole
PubChem CID13185127
Molecular FormulaC4H4BrN3O2
Molecular Weight206.00 g/mol
Exact Mass204.95
IUPAC Name3-bromo-1-methyl-4-nitropyrazole
SMILESCn1cc([N+](=O)[O-])c(Br)n1
InChIInChI=1S/C4H4BrN3O2/c1-7-2-3(8(9)10)4(5)6-7/h2H,1H3
InChIKeyBHFRSRAZJCLLDY-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 3-bromo-1-methyl-4-nitropyrazole?
The IUPAC name of 3-bromo-1-methyl-4-nitropyrazole (CID 13185127) is 3-bromo-1-methyl-4-nitropyrazole.
What is the SMILES notation for 3-bromo-1-methyl-4-nitropyrazole?
The canonical SMILES for 3-bromo-1-methyl-4-nitropyrazole is Cn1cc([N+](=O)[O-])c(Br)n1.
What is the InChIKey of 3-bromo-1-methyl-4-nitropyrazole?
The InChIKey is BHFRSRAZJCLLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrN3O2/c1-7-2-3(8(9)10)4(5)6-7/h2H,1H3.
What are the key properties of 3-bromo-1-methyl-4-nitropyrazole?
3-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 3-bromo-1-methyl-4-nitropyrazole is sourced from PubChem (CID 13185127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).