2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide

C12H11BrIN3O — CID 113364233

IUPAC2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide
SMILESCCc1cn[nH]c1NC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C12H11BrIN3O/c1-2-7-6-15-17-11(7)16-12(18)9-5-8(14)3-4-10(9)13/h3-6H,2H2,1H3,(H2,15,16,17,18)
InChIKeyMRAQFEOUTXDCAO-UHFFFAOYSA-N
MW420.05 g/mol
LogP3.59
Rot. Bonds3

About 2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide

2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide (PubChem CID 113364233) has the molecular formula C12H11BrIN3O and a molecular weight of 420.05 g/mol. Its IUPAC name is 2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide
PubChem CID113364233
Molecular FormulaC12H11BrIN3O
Molecular Weight420.05 g/mol
Exact Mass418.91
IUPAC Name2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide
SMILESCCc1cn[nH]c1NC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C12H11BrIN3O/c1-2-7-6-15-17-11(7)16-12(18)9-5-8(14)3-4-10(9)13/h3-6H,2H2,1H3,(H2,15,16,17,18)
InChIKeyMRAQFEOUTXDCAO-UHFFFAOYSA-N
XLogP3.59
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.05
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide?
The IUPAC name of 2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide (CID 113364233) is 2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide.
What is the SMILES notation for 2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide?
The canonical SMILES for 2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide is CCc1cn[nH]c1NC(=O)c1cc(I)ccc1Br.
What is the InChIKey of 2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide?
The InChIKey is MRAQFEOUTXDCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrIN3O/c1-2-7-6-15-17-11(7)16-12(18)9-5-8(14)3-4-10(9)13/h3-6H,2H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide?
2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide has a molecular weight of 420.05 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide is sourced from PubChem (CID 113364233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).