1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole

C12H12BrIN2O — CID 79787179

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole
SMILESCOc1ccc(Br)cc1Cn1cc(C)c(I)n1
InChIInChI=1S/C12H12BrIN2O/c1-8-6-16(15-12(8)14)7-9-5-10(13)3-4-11(9)17-2/h3-6H,7H2,1-2H3
InChIKeyMEISIUULLZPVGC-UHFFFAOYSA-N
MW407.05 g/mol
LogP3.62
Rot. Bonds3

About 1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole

1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole (PubChem CID 79787179) has the molecular formula C12H12BrIN2O and a molecular weight of 407.05 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole
PubChem CID79787179
Molecular FormulaC12H12BrIN2O
Molecular Weight407.05 g/mol
Exact Mass405.92
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole
SMILESCOc1ccc(Br)cc1Cn1cc(C)c(I)n1
InChIInChI=1S/C12H12BrIN2O/c1-8-6-16(15-12(8)14)7-9-5-10(13)3-4-11(9)17-2/h3-6H,7H2,1-2H3
InChIKeyMEISIUULLZPVGC-UHFFFAOYSA-N
XLogP3.62
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.05
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-iodo-1-[(4-methoxyphenyl)methyl]-1H-pyrazole
CID 57421936
4-bromo-1-((4-methoxyphenyl)methyl)-1H-pyrazole
CID 61028949
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 43435057
3-(5-Bromo-2-methoxyphenyl)-1-phenylpyrazole
CID 155516819
1-Benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole
CID 155517362
3-(5-Bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole
CID 155568079
3-bromo-1-((3-methoxyphenyl)methyl)-1H-pyrazole
CID 130749051
5-Bromo-1-[(4-methoxyphenyl)methyl]pyrazole
CID 84820430
2-(4-bromopyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 47265404
4-Bromo-5-cyclopropyl-1-[(2-methoxy-5-methylphenyl)methyl]pyrazole
CID 75382418
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 75508147
4-Bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole
CID 54910619

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole (CID 79787179) is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole is COc1ccc(Br)cc1Cn1cc(C)c(I)n1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole?
The InChIKey is MEISIUULLZPVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN2O/c1-8-6-16(15-12(8)14)7-9-5-10(13)3-4-11(9)17-2/h3-6H,7H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole?
1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole has a molecular weight of 407.05 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole is sourced from PubChem (CID 79787179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).