4-bromo-1-but-3-en-2-yl-3-nitropyrazole

C7H8BrN3O2 — CID 62381778

IUPAC4-bromo-1-but-3-en-2-yl-3-nitropyrazole
SMILESC=CC(C)n1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C7H8BrN3O2/c1-3-5(2)10-4-6(8)7(9-10)11(12)13/h3-5H,1H2,2H3
InChIKeyDUDYYNCNLJMUDC-UHFFFAOYSA-N
MW246.06 g/mol
LogP2.30
Rot. Bonds3

About 4-bromo-1-but-3-en-2-yl-3-nitropyrazole

4-bromo-1-but-3-en-2-yl-3-nitropyrazole (PubChem CID 62381778) has the molecular formula C7H8BrN3O2 and a molecular weight of 246.06 g/mol. Its IUPAC name is 4-bromo-1-but-3-en-2-yl-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-but-3-en-2-yl-3-nitropyrazole
PubChem CID62381778
Molecular FormulaC7H8BrN3O2
Molecular Weight246.06 g/mol
Exact Mass244.98
IUPAC Name4-bromo-1-but-3-en-2-yl-3-nitropyrazole
SMILESC=CC(C)n1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C7H8BrN3O2/c1-3-5(2)10-4-6(8)7(9-10)11(12)13/h3-5H,1H2,2H3
InChIKeyDUDYYNCNLJMUDC-UHFFFAOYSA-N
XLogP2.30
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-but-3-en-2-yl-3-nitropyrazole?
The IUPAC name of 4-bromo-1-but-3-en-2-yl-3-nitropyrazole (CID 62381778) is 4-bromo-1-but-3-en-2-yl-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-but-3-en-2-yl-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-but-3-en-2-yl-3-nitropyrazole is C=CC(C)n1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 4-bromo-1-but-3-en-2-yl-3-nitropyrazole?
The InChIKey is DUDYYNCNLJMUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O2/c1-3-5(2)10-4-6(8)7(9-10)11(12)13/h3-5H,1H2,2H3.
What are the key properties of 4-bromo-1-but-3-en-2-yl-3-nitropyrazole?
4-bromo-1-but-3-en-2-yl-3-nitropyrazole has a molecular weight of 246.06 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-but-3-en-2-yl-3-nitropyrazole is sourced from PubChem (CID 62381778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).