1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitropyrazole-3-carboxamide

C12H9BrN4O5 — CID 5295742

IUPAC1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitropyrazole-3-carboxamide
SMILESNC(=O)c1nn(Cc2cc3c(cc2Br)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9BrN4O5/c13-7-2-10-9(21-5-22-10)1-6(7)3-16-4-8(17(19)20)11(15-16)12(14)18/h1-2,4H,3,5H2,(H2,14,18)
InChIKeyNBOUEIIBAMLGLX-UHFFFAOYSA-N
MW369.13 g/mol
LogP1.43
Rot. Bonds4

About 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitropyrazole-3-carboxamide

1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitropyrazole-3-carboxamide (PubChem CID 5295742) has the molecular formula C12H9BrN4O5 and a molecular weight of 369.13 g/mol. Its IUPAC name is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitropyrazole-3-carboxamide
PubChem CID5295742
Molecular FormulaC12H9BrN4O5
Molecular Weight369.13 g/mol
Exact Mass367.98
IUPAC Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitropyrazole-3-carboxamide
SMILESNC(=O)c1nn(Cc2cc3c(cc2Br)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9BrN4O5/c13-7-2-10-9(21-5-22-10)1-6(7)3-16-4-8(17(19)20)11(15-16)12(14)18/h1-2,4H,3,5H2,(H2,14,18)
InChIKeyNBOUEIIBAMLGLX-UHFFFAOYSA-N
XLogP1.43
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.13
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitropyrazole-3-carboxamide (CID 5295742) is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitropyrazole-3-carboxamide is NC(=O)c1nn(Cc2cc3c(cc2Br)OCO3)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitropyrazole-3-carboxamide?
The InChIKey is NBOUEIIBAMLGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O5/c13-7-2-10-9(21-5-22-10)1-6(7)3-16-4-8(17(19)20)11(15-16)12(14)18/h1-2,4H,3,5H2,(H2,14,18).
What are the key properties of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitropyrazole-3-carboxamide?
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitropyrazole-3-carboxamide has a molecular weight of 369.13 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 5295742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).