5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide

C18H15BrIN3O — CID 112797900

IUPAC5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
SMILESCc1ccc(Cn2nccc2NC(=O)c2cc(Br)ccc2I)cc1
InChIInChI=1S/C18H15BrIN3O/c1-12-2-4-13(5-3-12)11-23-17(8-9-21-23)22-18(24)15-10-14(19)6-7-16(15)20/h2-10H,11H2,1H3,(H,22,24)
InChIKeyIRXIHERSWDDHLG-UHFFFAOYSA-N
MW496.15 g/mol
LogP4.86
Rot. Bonds4

About 5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide

5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 112797900) has the molecular formula C18H15BrIN3O and a molecular weight of 496.15 g/mol. Its IUPAC name is 5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
PubChem CID112797900
Molecular FormulaC18H15BrIN3O
Molecular Weight496.15 g/mol
Exact Mass494.94
IUPAC Name5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
SMILESCc1ccc(Cn2nccc2NC(=O)c2cc(Br)ccc2I)cc1
InChIInChI=1S/C18H15BrIN3O/c1-12-2-4-13(5-3-12)11-23-17(8-9-21-23)22-18(24)15-10-14(19)6-7-16(15)20/h2-10H,11H2,1H3,(H,22,24)
InChIKeyIRXIHERSWDDHLG-UHFFFAOYSA-N
XLogP4.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.15
LogP ≤ 54.86
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-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 34074376
N-(2-benzylpyrazol-3-yl)-2-iodobenzamide
CID 55359617
6-methyl-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-oxochromene-3-carboxamide
CID 35673443
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2,4-dimethylbenzamide
CID 86906690
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide
CID 86907615
6-methyl-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-oxochromene-2-carboxamide
CID 53045619
2-(3,4-dichlorophenyl)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 8810777
N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 112797938
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-chlorobenzamide
CID 7504732
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide
CID 32696325
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 27831565
2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide
CID 27832017

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide (CID 112797900) is 5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide is Cc1ccc(Cn2nccc2NC(=O)c2cc(Br)ccc2I)cc1.
What is the InChIKey of 5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide?
The InChIKey is IRXIHERSWDDHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrIN3O/c1-12-2-4-13(5-3-12)11-23-17(8-9-21-23)22-18(24)15-10-14(19)6-7-16(15)20/h2-10H,11H2,1H3,(H,22,24).
What are the key properties of 5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide?
5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 496.15 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 112797900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).