3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole

C10H6Br3N3O2 — CID 114692795

IUPAC3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole
SMILESO=[N+]([O-])c1cc(Br)ccc1Cn1nc(Br)cc1Br
InChIInChI=1S/C10H6Br3N3O2/c11-7-2-1-6(8(3-7)16(17)18)5-15-10(13)4-9(12)14-15/h1-4H,5H2
InChIKeyVMTDSANJTYPVMM-UHFFFAOYSA-N
MW439.89 g/mol
LogP4.13
Rot. Bonds3

About 3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole

3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole (PubChem CID 114692795) has the molecular formula C10H6Br3N3O2 and a molecular weight of 439.89 g/mol. Its IUPAC name is 3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole.

Molecular Properties

Compound Name3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole
PubChem CID114692795
Molecular FormulaC10H6Br3N3O2
Molecular Weight439.89 g/mol
Exact Mass436.80
IUPAC Name3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole
SMILESO=[N+]([O-])c1cc(Br)ccc1Cn1nc(Br)cc1Br
InChIInChI=1S/C10H6Br3N3O2/c11-7-2-1-6(8(3-7)16(17)18)5-15-10(13)4-9(12)14-15/h1-4H,5H2
InChIKeyVMTDSANJTYPVMM-UHFFFAOYSA-N
XLogP4.13
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.89
LogP ≤ 54.13
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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Related Compounds

3,5-dibromo-1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole
CID 107350441
[1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718161
[1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 114382281
1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one
CID 114381606
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
1-[(4-bromo-2-nitrophenyl)methyl]-4-iodopyrazole
CID 114382335
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 114382309
5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one
CID 114582874
[1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 114382210
1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 114381467
N-[(4-bromo-2-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 114385543

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole?
The IUPAC name of 3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole (CID 114692795) is 3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole.
What is the SMILES notation for 3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole?
The canonical SMILES for 3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole is O=[N+]([O-])c1cc(Br)ccc1Cn1nc(Br)cc1Br.
What is the InChIKey of 3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole?
The InChIKey is VMTDSANJTYPVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br3N3O2/c11-7-2-1-6(8(3-7)16(17)18)5-15-10(13)4-9(12)14-15/h1-4H,5H2.
What are the key properties of 3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole?
3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole has a molecular weight of 439.89 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole is sourced from PubChem (CID 114692795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).