1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole

C13H14BrIN2O — CID 79784664

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole
SMILESCOc1ccc(Cn2nc(C)c(I)c2C)cc1Br
InChIInChI=1S/C13H14BrIN2O/c1-8-13(15)9(2)17(16-8)7-10-4-5-12(18-3)11(14)6-10/h4-6H,7H2,1-3H3
InChIKeyASSOVAAFKODHBH-UHFFFAOYSA-N
MW421.08 g/mol
LogP3.92
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole

1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole (PubChem CID 79784664) has the molecular formula C13H14BrIN2O and a molecular weight of 421.08 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole
PubChem CID79784664
Molecular FormulaC13H14BrIN2O
Molecular Weight421.08 g/mol
Exact Mass419.93
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole
SMILESCOc1ccc(Cn2nc(C)c(I)c2C)cc1Br
InChIInChI=1S/C13H14BrIN2O/c1-8-13(15)9(2)17(16-8)7-10-4-5-12(18-3)11(14)6-10/h4-6H,7H2,1-3H3
InChIKeyASSOVAAFKODHBH-UHFFFAOYSA-N
XLogP3.92
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.08
LogP ≤ 53.92
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

1-[(3-bromo-4-methoxyphenyl)methyl]-3,5-diethylpyrazole
CID 82695018
5-bromo-1-[(3-bromo-4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine
CID 103098693
2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one
CID 114553704
1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 79784476
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid
CID 65339469
2-methoxy-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 61225934
2-[1-[(4-methoxy-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 95475709
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
CID 55127426
1-[(3-bromo-4-methoxyphenyl)methyl]-3,5-diethylpyrazol-4-amine
CID 82703238
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 105411276
3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 54970847

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole (CID 79784664) is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole is COc1ccc(Cn2nc(C)c(I)c2C)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole?
The InChIKey is ASSOVAAFKODHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrIN2O/c1-8-13(15)9(2)17(16-8)7-10-4-5-12(18-3)11(14)6-10/h4-6H,7H2,1-3H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole?
1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole has a molecular weight of 421.08 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole is sourced from PubChem (CID 79784664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).