4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole

C12H13BrN2O — CID 107089225

IUPAC4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole
SMILESCc1cc(CBr)ccc1Oc1cnn(C)c1
InChIInChI=1S/C12H13BrN2O/c1-9-5-10(6-13)3-4-12(9)16-11-7-14-15(2)8-11/h3-5,7-8H,6H2,1-2H3
InChIKeyQAWWVZNMDVCEDF-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.42
Rot. Bonds3

About 4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole

4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole (PubChem CID 107089225) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole.

Molecular Properties

Compound Name4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole
PubChem CID107089225
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole
SMILESCc1cc(CBr)ccc1Oc1cnn(C)c1
InChIInChI=1S/C12H13BrN2O/c1-9-5-10(6-13)3-4-12(9)16-11-7-14-15(2)8-11/h3-5,7-8H,6H2,1-2H3
InChIKeyQAWWVZNMDVCEDF-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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

4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole
CID 105406127
3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116792565
4-[2-chloro-4-(chloromethyl)phenoxy]-1-methylpyrazole
CID 116793035
[5-methyl-2-(1-methylpyrazol-4-yl)oxyphenyl]methanamine
CID 107926547
[4-(1-methylpyrazol-4-yl)oxy-3-(trifluoromethyl)phenyl]methanol
CID 116793015
5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116792581
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole
CID 62126934
5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 114891101
3-fluoro-4-(1-methylpyrazol-4-yl)oxyaniline
CID 116792351
4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole
CID 103003729
5-amino-2-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116793229
N-methyl-1-[5-methyl-6-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]methanamine
CID 116793108

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole?
The IUPAC name of 4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole (CID 107089225) is 4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole.
What is the SMILES notation for 4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole?
The canonical SMILES for 4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole is Cc1cc(CBr)ccc1Oc1cnn(C)c1.
What is the InChIKey of 4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole?
The InChIKey is QAWWVZNMDVCEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-9-5-10(6-13)3-4-12(9)16-11-7-14-15(2)8-11/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole?
4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole has a molecular weight of 281.15 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole is sourced from PubChem (CID 107089225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).