5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole

C12H12BrN3O3 — CID 66928059

IUPAC5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(OCCBr)c(Cc2ccn[nH]2)c1
InChIInChI=1S/C12H12BrN3O3/c13-4-6-19-12-2-1-11(16(17)18)8-9(12)7-10-3-5-14-15-10/h1-3,5,8H,4,6-7H2,(H,14,15)
InChIKeyVNZHYORGGSUYAH-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.68
Rot. Bonds6

About 5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole

5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole (PubChem CID 66928059) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole
PubChem CID66928059
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(OCCBr)c(Cc2ccn[nH]2)c1
InChIInChI=1S/C12H12BrN3O3/c13-4-6-19-12-2-1-11(16(17)18)8-9(12)7-10-3-5-14-15-10/h1-3,5,8H,4,6-7H2,(H,14,15)
InChIKeyVNZHYORGGSUYAH-UHFFFAOYSA-N
XLogP2.68
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole?
The IUPAC name of 5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole (CID 66928059) is 5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole.
What is the SMILES notation for 5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole?
The canonical SMILES for 5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole is O=[N+]([O-])c1ccc(OCCBr)c(Cc2ccn[nH]2)c1.
What is the InChIKey of 5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole?
The InChIKey is VNZHYORGGSUYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c13-4-6-19-12-2-1-11(16(17)18)8-9(12)7-10-3-5-14-15-10/h1-3,5,8H,4,6-7H2,(H,14,15).
What are the key properties of 5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole?
5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole has a molecular weight of 326.15 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole is sourced from PubChem (CID 66928059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).