N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide

C13H13BrIN3O — CID 19333078

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide
SMILESCCn1cc(Br)c(CNC(=O)c2ccccc2I)n1
InChIInChI=1S/C13H13BrIN3O/c1-2-18-8-10(14)12(17-18)7-16-13(19)9-5-3-4-6-11(9)15/h3-6,8H,2,7H2,1H3,(H,16,19)
InChIKeyVFAOKQUBGWQALB-UHFFFAOYSA-N
MW434.08 g/mol
LogP3.20
Rot. Bonds4

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide (PubChem CID 19333078) has the molecular formula C13H13BrIN3O and a molecular weight of 434.08 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide
PubChem CID19333078
Molecular FormulaC13H13BrIN3O
Molecular Weight434.08 g/mol
Exact Mass432.93
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide
SMILESCCn1cc(Br)c(CNC(=O)c2ccccc2I)n1
InChIInChI=1S/C13H13BrIN3O/c1-2-18-8-10(14)12(17-18)7-16-13(19)9-5-3-4-6-11(9)15/h3-6,8H,2,7H2,1H3,(H,16,19)
InChIKeyVFAOKQUBGWQALB-UHFFFAOYSA-N
XLogP3.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.08
LogP ≤ 53.20
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-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19333164
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide
CID 19328234
5-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(difluoromethoxy)benzamide
CID 19333186
1-ethyl-4-[(2-iodobenzoyl)amino]pyrazole-3-carboxamide
CID 19412436
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-chloro-1H-pyrazole-5-carboxamide
CID 19333073
2-iodo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19329144
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-ethoxybenzamide
CID 19333065
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19333252
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 19333183
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
CID 19333135
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide
CID 19333126
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19333314

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide (CID 19333078) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide is CCn1cc(Br)c(CNC(=O)c2ccccc2I)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide?
The InChIKey is VFAOKQUBGWQALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrIN3O/c1-2-18-8-10(14)12(17-18)7-16-13(19)9-5-3-4-6-11(9)15/h3-6,8H,2,7H2,1H3,(H,16,19).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide has a molecular weight of 434.08 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide is sourced from PubChem (CID 19333078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).