3-(bromomethyl)-1-(2-methoxy-5-methylphenyl)pyrazole

C12H13BrN2O — CID 84617523

IUPAC3-(bromomethyl)-1-(2-methoxy-5-methylphenyl)pyrazole
SMILESCOc1ccc(C)cc1-n1ccc(CBr)n1
InChIInChI=1S/C12H13BrN2O/c1-9-3-4-12(16-2)11(7-9)15-6-5-10(8-13)14-15/h3-7H,8H2,1-2H3
InChIKeyDPXBUVOMXJKDEA-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.08
Rot. Bonds3

About 3-(bromomethyl)-1-(2-methoxy-5-methylphenyl)pyrazole

3-(bromomethyl)-1-(2-methoxy-5-methylphenyl)pyrazole (PubChem CID 84617523) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(2-methoxy-5-methylphenyl)pyrazole.

Molecular Properties

Compound Name3-(bromomethyl)-1-(2-methoxy-5-methylphenyl)pyrazole
PubChem CID84617523
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name3-(bromomethyl)-1-(2-methoxy-5-methylphenyl)pyrazole
SMILESCOc1ccc(C)cc1-n1ccc(CBr)n1
InChIInChI=1S/C12H13BrN2O/c1-9-3-4-12(16-2)11(7-9)15-6-5-10(8-13)14-15/h3-7H,8H2,1-2H3
InChIKeyDPXBUVOMXJKDEA-UHFFFAOYSA-N
XLogP3.08
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazole
CID 66016718
N-(2-hydroxyethyl)-1-(2-methoxy-5-methylphenyl)-N-methylpyrazole-3-carboxamide
CID 110907831
3-(bromomethyl)-1-(2-ethylphenyl)pyrazole
CID 84617468
[1-(2-methoxy-5-methylphenyl)triazol-4-yl]methanamine;hydrochloride
CID 139023294
1-(2-methoxy-5-methylphenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide
CID 119430412
2-[1-(2-methoxy-5-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile
CID 82084697
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 120948333
1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrole
CID 39243590
2-[[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-methylamino]propanoic acid
CID 119209514
2-[cyclopropyl-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 119195396
[2-(2-methoxy-5-methylphenyl)tetrazol-5-yl]methanamine
CID 82285789
N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide
CID 48673056

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(2-methoxy-5-methylphenyl)pyrazole?
The IUPAC name of 3-(bromomethyl)-1-(2-methoxy-5-methylphenyl)pyrazole (CID 84617523) is 3-(bromomethyl)-1-(2-methoxy-5-methylphenyl)pyrazole.
What is the SMILES notation for 3-(bromomethyl)-1-(2-methoxy-5-methylphenyl)pyrazole?
The canonical SMILES for 3-(bromomethyl)-1-(2-methoxy-5-methylphenyl)pyrazole is COc1ccc(C)cc1-n1ccc(CBr)n1.
What is the InChIKey of 3-(bromomethyl)-1-(2-methoxy-5-methylphenyl)pyrazole?
The InChIKey is DPXBUVOMXJKDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-9-3-4-12(16-2)11(7-9)15-6-5-10(8-13)14-15/h3-7H,8H2,1-2H3.
What are the key properties of 3-(bromomethyl)-1-(2-methoxy-5-methylphenyl)pyrazole?
3-(bromomethyl)-1-(2-methoxy-5-methylphenyl)pyrazole has a molecular weight of 281.15 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(2-methoxy-5-methylphenyl)pyrazole is sourced from PubChem (CID 84617523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).