3,4-dibromo-5-nitro-1H-pyrazole

C3HBr2N3O2 — CID 135563619

IUPAC3,4-dibromo-5-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1[nH]nc(Br)c1Br
InChIInChI=1S/C3HBr2N3O2/c4-1-2(5)6-7-3(1)8(9)10/h(H,6,7)
InChIKeyOXDUHJKOCRBBCW-UHFFFAOYSA-N
MW270.87 g/mol
LogP1.84
Rot. Bonds1

About 3,4-dibromo-5-nitro-1H-pyrazole

3,4-dibromo-5-nitro-1H-pyrazole (PubChem CID 135563619) has the molecular formula C3HBr2N3O2 and a molecular weight of 270.87 g/mol. Its IUPAC name is 3,4-dibromo-5-nitro-1H-pyrazole.

Molecular Properties

Compound Name3,4-dibromo-5-nitro-1H-pyrazole
PubChem CID135563619
Molecular FormulaC3HBr2N3O2
Molecular Weight270.87 g/mol
Exact Mass268.84
IUPAC Name3,4-dibromo-5-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1[nH]nc(Br)c1Br
InChIInChI=1S/C3HBr2N3O2/c4-1-2(5)6-7-3(1)8(9)10/h(H,6,7)
InChIKeyOXDUHJKOCRBBCW-UHFFFAOYSA-N
XLogP1.84
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.87
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 135829907
4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate
CID 139179043
4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803423
4-bromo-5-nitro-1H-pyrazole
CID 606370
4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135829909
N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide
CID 135437412
N-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135748030
4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135748040
3-nitro-2,4-dihydropyrazolo[4,3-c]pyrazol-6-amine
CID 135582783
(3,5-dinitro-1H-pyrazol-4-yl) nitrate
CID 141398789
4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135829892
methyl 2-[5-(4-bromo-5-nitro-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetate
CID 135790049

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-nitro-1H-pyrazole?
The IUPAC name of 3,4-dibromo-5-nitro-1H-pyrazole (CID 135563619) is 3,4-dibromo-5-nitro-1H-pyrazole.
What is the SMILES notation for 3,4-dibromo-5-nitro-1H-pyrazole?
The canonical SMILES for 3,4-dibromo-5-nitro-1H-pyrazole is O=[N+]([O-])c1[nH]nc(Br)c1Br.
What is the InChIKey of 3,4-dibromo-5-nitro-1H-pyrazole?
The InChIKey is OXDUHJKOCRBBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HBr2N3O2/c4-1-2(5)6-7-3(1)8(9)10/h(H,6,7).
What are the key properties of 3,4-dibromo-5-nitro-1H-pyrazole?
3,4-dibromo-5-nitro-1H-pyrazole has a molecular weight of 270.87 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-nitro-1H-pyrazole is sourced from PubChem (CID 135563619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).