N-(2-benzyl-5-methylpyrazol-3-yl)-5-chloro-2-iodobenzamide

C18H15ClIN3O — CID 60553051

IUPACN-(2-benzyl-5-methylpyrazol-3-yl)-5-chloro-2-iodobenzamide
SMILESCc1cc(NC(=O)c2cc(Cl)ccc2I)n(Cc2ccccc2)n1
InChIInChI=1S/C18H15ClIN3O/c1-12-9-17(23(22-12)11-13-5-3-2-4-6-13)21-18(24)15-10-14(19)7-8-16(15)20/h2-10H,11H2,1H3,(H,21,24)
InChIKeyPBDIOXJHZLJMBM-UHFFFAOYSA-N
MW451.70 g/mol
LogP4.75
Rot. Bonds4

About N-(2-benzyl-5-methylpyrazol-3-yl)-5-chloro-2-iodobenzamide

N-(2-benzyl-5-methylpyrazol-3-yl)-5-chloro-2-iodobenzamide (PubChem CID 60553051) has the molecular formula C18H15ClIN3O and a molecular weight of 451.70 g/mol. Its IUPAC name is N-(2-benzyl-5-methylpyrazol-3-yl)-5-chloro-2-iodobenzamide.

Molecular Properties

Compound NameN-(2-benzyl-5-methylpyrazol-3-yl)-5-chloro-2-iodobenzamide
PubChem CID60553051
Molecular FormulaC18H15ClIN3O
Molecular Weight451.70 g/mol
Exact Mass450.99
IUPAC NameN-(2-benzyl-5-methylpyrazol-3-yl)-5-chloro-2-iodobenzamide
SMILESCc1cc(NC(=O)c2cc(Cl)ccc2I)n(Cc2ccccc2)n1
InChIInChI=1S/C18H15ClIN3O/c1-12-9-17(23(22-12)11-13-5-3-2-4-6-13)21-18(24)15-10-14(19)7-8-16(15)20/h2-10H,11H2,1H3,(H,21,24)
InChIKeyPBDIOXJHZLJMBM-UHFFFAOYSA-N
XLogP4.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 54.75
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-(2-benzyl-5-methylpyrazol-3-yl)-2,6-dichloropyridine-3-carboxamide
CID 52762664
N-(2-benzyl-5-methylpyrazol-3-yl)-2-fluoro-4-methoxybenzamide
CID 86922182
5-chloro-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-iodobenzamide
CID 112823648
N-(2-benzyl-5-methylpyrazol-3-yl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 43052464
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(3-chlorophenoxy)propanamide
CID 45154155
N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 44822092
N-(2-benzyl-5-methylpyrazol-3-yl)-2-hydroxy-2-phenylacetamide
CID 111432479
2,5-dichloro-N-(2,5-dimethylpyrazol-3-yl)benzamide
CID 45284555
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(4-bromophenyl)acetamide
CID 35521241
N-(1-benzyl-5-methylpyrazol-3-yl)-2,4-dichlorobenzamide
CID 19335076
3-chloro-N-(2-ethyl-5-methylpyrazol-3-yl)benzamide
CID 45284642
N-(2-benzylpyrazol-3-yl)-2-iodobenzamide
CID 55359617

Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-5-methylpyrazol-3-yl)-5-chloro-2-iodobenzamide?
The IUPAC name of N-(2-benzyl-5-methylpyrazol-3-yl)-5-chloro-2-iodobenzamide (CID 60553051) is N-(2-benzyl-5-methylpyrazol-3-yl)-5-chloro-2-iodobenzamide.
What is the SMILES notation for N-(2-benzyl-5-methylpyrazol-3-yl)-5-chloro-2-iodobenzamide?
The canonical SMILES for N-(2-benzyl-5-methylpyrazol-3-yl)-5-chloro-2-iodobenzamide is Cc1cc(NC(=O)c2cc(Cl)ccc2I)n(Cc2ccccc2)n1.
What is the InChIKey of N-(2-benzyl-5-methylpyrazol-3-yl)-5-chloro-2-iodobenzamide?
The InChIKey is PBDIOXJHZLJMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClIN3O/c1-12-9-17(23(22-12)11-13-5-3-2-4-6-13)21-18(24)15-10-14(19)7-8-16(15)20/h2-10H,11H2,1H3,(H,21,24).
What are the key properties of N-(2-benzyl-5-methylpyrazol-3-yl)-5-chloro-2-iodobenzamide?
N-(2-benzyl-5-methylpyrazol-3-yl)-5-chloro-2-iodobenzamide has a molecular weight of 451.70 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-5-methylpyrazol-3-yl)-5-chloro-2-iodobenzamide is sourced from PubChem (CID 60553051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).