N-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide

C17H13BrIN3O — CID 55983138

IUPACN-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide
SMILESO=C(Nc1cnn(Cc2ccccc2)c1)c1cc(Br)ccc1I
InChIInChI=1S/C17H13BrIN3O/c18-13-6-7-16(19)15(8-13)17(23)21-14-9-20-22(11-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,23)
InChIKeyFHRBBJUJKWEKRC-UHFFFAOYSA-N
MW482.12 g/mol
LogP4.55
Rot. Bonds4

About N-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide

N-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide (PubChem CID 55983138) has the molecular formula C17H13BrIN3O and a molecular weight of 482.12 g/mol. Its IUPAC name is N-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide
PubChem CID55983138
Molecular FormulaC17H13BrIN3O
Molecular Weight482.12 g/mol
Exact Mass480.93
IUPAC NameN-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide
SMILESO=C(Nc1cnn(Cc2ccccc2)c1)c1cc(Br)ccc1I
InChIInChI=1S/C17H13BrIN3O/c18-13-6-7-16(19)15(8-13)17(23)21-14-9-20-22(11-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,23)
InChIKeyFHRBBJUJKWEKRC-UHFFFAOYSA-N
XLogP4.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.12
LogP ≤ 54.55
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

2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid
CID 61017341
N-(1-benzylpyrazol-4-yl)-1-(4-bromophenyl)-5-methylpyrazole-4-carboxamide
CID 55947460
2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide
CID 95744832
N-(1-benzylpyrazol-4-yl)-2,5-dimethylfuran-3-carboxamide
CID 35761599
N-(1-benzylpyrazol-4-yl)-2-(4-bromophenoxy)acetamide
CID 55947961
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,4-dimethylbenzamide
CID 19404033
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide
CID 19404043
3,5-diacetamido-N-(1-benzylpyrazol-4-yl)benzamide
CID 60552582
3-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]benzamide
CID 19403863
2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
CID 39853418
N-(1-benzylpyrazol-4-yl)-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide
CID 19397489
N-(1-benzylpyrazol-4-yl)-1-ethylpyrazole-4-carboxamide
CID 19395795

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide?
The IUPAC name of N-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide (CID 55983138) is N-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide.
What is the SMILES notation for N-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide?
The canonical SMILES for N-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide is O=C(Nc1cnn(Cc2ccccc2)c1)c1cc(Br)ccc1I.
What is the InChIKey of N-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide?
The InChIKey is FHRBBJUJKWEKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrIN3O/c18-13-6-7-16(19)15(8-13)17(23)21-14-9-20-22(11-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,23).
What are the key properties of N-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide?
N-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide has a molecular weight of 482.12 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide is sourced from PubChem (CID 55983138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).