N-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide

C12H11BrIN3O — CID 19282707

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide
SMILESO=C(NCCn1cc(Br)cn1)c1ccccc1I
InChIInChI=1S/C12H11BrIN3O/c13-9-7-16-17(8-9)6-5-15-12(18)10-3-1-2-4-11(10)14/h1-4,7-8H,5-6H2,(H,15,18)
InChIKeyOBZNTDAAHKFVCV-UHFFFAOYSA-N
MW420.05 g/mol
LogP2.68
Rot. Bonds4

About N-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide

N-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide (PubChem CID 19282707) has the molecular formula C12H11BrIN3O and a molecular weight of 420.05 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide
PubChem CID19282707
Molecular FormulaC12H11BrIN3O
Molecular Weight420.05 g/mol
Exact Mass418.91
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide
SMILESO=C(NCCn1cc(Br)cn1)c1ccccc1I
InChIInChI=1S/C12H11BrIN3O/c13-9-7-16-17(8-9)6-5-15-12(18)10-3-1-2-4-11(10)14/h1-4,7-8H,5-6H2,(H,15,18)
InChIKeyOBZNTDAAHKFVCV-UHFFFAOYSA-N
XLogP2.68
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.05
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide
CID 19328234
N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide
CID 19297512
N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dimethoxybenzamide
CID 19282928
N-[2-(4-aminopyrazol-1-yl)ethyl]-2-hydroxybenzamide
CID 115319755
3-bromo-2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]benzamide
CID 103707551
N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,2-trifluoroacetamide
CID 19282850
2-hydroxy-N-[2-[(2-iodobenzoyl)amino]ethyl]benzamide
CID 108539161
N-[2-(4-methylpyrazol-1-yl)ethyl]-2-sulfanylbenzamide
CID 114130493
2-fluoro-N-[2-(4-phenylpyrazol-1-yl)ethyl]benzamide
CID 121020133
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19282946
2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide
CID 95744832
3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 19282701

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide (CID 19282707) is N-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide is O=C(NCCn1cc(Br)cn1)c1ccccc1I.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide?
The InChIKey is OBZNTDAAHKFVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrIN3O/c13-9-7-16-17(8-9)6-5-15-12(18)10-3-1-2-4-11(10)14/h1-4,7-8H,5-6H2,(H,15,18).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide?
N-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide has a molecular weight of 420.05 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide is sourced from PubChem (CID 19282707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).