3-bromo-4-nitro-1-propan-2-ylpyrazole

C6H8BrN3O2 — CID 58977158

IUPAC3-bromo-4-nitro-1-propan-2-ylpyrazole
SMILESCC(C)n1cc([N+](=O)[O-])c(Br)n1
InChIInChI=1S/C6H8BrN3O2/c1-4(2)9-3-5(10(11)12)6(7)8-9/h3-4H,1-2H3
InChIKeyZJGIGXSCPAFDNS-UHFFFAOYSA-N
MW234.05 g/mol
LogP2.13
Rot. Bonds2

About 3-bromo-4-nitro-1-propan-2-ylpyrazole

3-bromo-4-nitro-1-propan-2-ylpyrazole (PubChem CID 58977158) has the molecular formula C6H8BrN3O2 and a molecular weight of 234.05 g/mol. Its IUPAC name is 3-bromo-4-nitro-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-bromo-4-nitro-1-propan-2-ylpyrazole
PubChem CID58977158
Molecular FormulaC6H8BrN3O2
Molecular Weight234.05 g/mol
Exact Mass232.98
IUPAC Name3-bromo-4-nitro-1-propan-2-ylpyrazole
SMILESCC(C)n1cc([N+](=O)[O-])c(Br)n1
InChIInChI=1S/C6H8BrN3O2/c1-4(2)9-3-5(10(11)12)6(7)8-9/h3-4H,1-2H3
InChIKeyZJGIGXSCPAFDNS-UHFFFAOYSA-N
XLogP2.13
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 52.13
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-4-nitro-1-propan-2-ylpyrazole?
The IUPAC name of 3-bromo-4-nitro-1-propan-2-ylpyrazole (CID 58977158) is 3-bromo-4-nitro-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-bromo-4-nitro-1-propan-2-ylpyrazole?
The canonical SMILES for 3-bromo-4-nitro-1-propan-2-ylpyrazole is CC(C)n1cc([N+](=O)[O-])c(Br)n1.
What is the InChIKey of 3-bromo-4-nitro-1-propan-2-ylpyrazole?
The InChIKey is ZJGIGXSCPAFDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O2/c1-4(2)9-3-5(10(11)12)6(7)8-9/h3-4H,1-2H3.
What are the key properties of 3-bromo-4-nitro-1-propan-2-ylpyrazole?
3-bromo-4-nitro-1-propan-2-ylpyrazole has a molecular weight of 234.05 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitro-1-propan-2-ylpyrazole is sourced from PubChem (CID 58977158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).