4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole

C14H17BrN2O — CID 107086346

IUPAC4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole
SMILESCCc1cccc(Oc2c(CBr)c(C)nn2C)c1
InChIInChI=1S/C14H17BrN2O/c1-4-11-6-5-7-12(8-11)18-14-13(9-15)10(2)16-17(14)3/h5-8H,4,9H2,1-3H3
InChIKeyJASCBZMMVPXIRU-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.98
Rot. Bonds4

About 4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole

4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole (PubChem CID 107086346) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole
PubChem CID107086346
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole
SMILESCCc1cccc(Oc2c(CBr)c(C)nn2C)c1
InChIInChI=1S/C14H17BrN2O/c1-4-11-6-5-7-12(8-11)18-14-13(9-15)10(2)16-17(14)3/h5-8H,4,9H2,1-3H3
InChIKeyJASCBZMMVPXIRU-UHFFFAOYSA-N
XLogP3.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.98
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-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole
CID 107087762
4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole
CID 107087513
[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanamine
CID 28966246
4-(bromomethyl)-5-(1-ethylpyrazol-4-yl)oxy-1,3-dimethylpyrazole
CID 107089254
5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile
CID 106485851
N-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 63070594
N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]ethanamine
CID 43283185
4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175201609
4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole
CID 107089480
N-[[5-(4-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 43282838
4-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole
CID 107087932
3-[(3-ethylphenoxy)methyl]-1-methylpyrazol-5-amine
CID 82082157

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole?
The IUPAC name of 4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole (CID 107086346) is 4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole?
The canonical SMILES for 4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole is CCc1cccc(Oc2c(CBr)c(C)nn2C)c1.
What is the InChIKey of 4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole?
The InChIKey is JASCBZMMVPXIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-4-11-6-5-7-12(8-11)18-14-13(9-15)10(2)16-17(14)3/h5-8H,4,9H2,1-3H3.
What are the key properties of 4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole?
4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole has a molecular weight of 309.21 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole is sourced from PubChem (CID 107086346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).