3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide

C20H19BrIN3O — CID 5211677

IUPAC3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide
SMILESCc1cc(I)ccc1NC(=O)c1cccc(Cn2nc(C)c(Br)c2C)c1
InChIInChI=1S/C20H19BrIN3O/c1-12-9-17(22)7-8-18(12)23-20(26)16-6-4-5-15(10-16)11-25-14(3)19(21)13(2)24-25/h4-10H,11H2,1-3H3,(H,23,26)
InChIKeyRGXNVCFCWXVTJZ-UHFFFAOYSA-N
MW524.20 g/mol
LogP5.48
Rot. Bonds4

About 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide (PubChem CID 5211677) has the molecular formula C20H19BrIN3O and a molecular weight of 524.20 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide
PubChem CID5211677
Molecular FormulaC20H19BrIN3O
Molecular Weight524.20 g/mol
Exact Mass522.98
IUPAC Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide
SMILESCc1cc(I)ccc1NC(=O)c1cccc(Cn2nc(C)c(Br)c2C)c1
InChIInChI=1S/C20H19BrIN3O/c1-12-9-17(22)7-8-18(12)23-20(26)16-6-4-5-15(10-16)11-25-14(3)19(21)13(2)24-25/h4-10H,11H2,1-3H3,(H,23,26)
InChIKeyRGXNVCFCWXVTJZ-UHFFFAOYSA-N
XLogP5.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.20
LogP ≤ 55.48
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

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide
CID 19394333
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-methyl-2-pyridinyl)benzamide
CID 35324154
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 35324266
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 35324251
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19283987
N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19400714
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336255
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]benzamide
CID 19340555
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 35323608
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]benzamide
CID 19296466
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1,3-dimethylpyrazol-4-yl)benzamide
CID 19346186
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-ethylpyrazole-4-carboxamide
CID 19281060

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide?
The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide (CID 5211677) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide is Cc1cc(I)ccc1NC(=O)c1cccc(Cn2nc(C)c(Br)c2C)c1.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide?
The InChIKey is RGXNVCFCWXVTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrIN3O/c1-12-9-17(22)7-8-18(12)23-20(26)16-6-4-5-15(10-16)11-25-14(3)19(21)13(2)24-25/h4-10H,11H2,1-3H3,(H,23,26).
What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide?
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide has a molecular weight of 524.20 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide is sourced from PubChem (CID 5211677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).