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

C12H11BrF2N2O — CID 107087762

IUPAC4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Oc2ccc(F)c(F)c2)c1CBr
InChIInChI=1S/C12H11BrF2N2O/c1-7-9(6-13)12(17(2)16-7)18-8-3-4-10(14)11(15)5-8/h3-5H,6H2,1-2H3
InChIKeyDBPLOGYITXWEEZ-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.69
Rot. Bonds3

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

4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole (PubChem CID 107087762) has the molecular formula C12H11BrF2N2O and a molecular weight of 317.13 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole
PubChem CID107087762
Molecular FormulaC12H11BrF2N2O
Molecular Weight317.13 g/mol
Exact Mass316.00
IUPAC Name4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Oc2ccc(F)c(F)c2)c1CBr
InChIInChI=1S/C12H11BrF2N2O/c1-7-9(6-13)12(17(2)16-7)18-8-3-4-10(14)11(15)5-8/h3-5H,6H2,1-2H3
InChIKeyDBPLOGYITXWEEZ-UHFFFAOYSA-N
XLogP3.69
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole?
The IUPAC name of 4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole (CID 107087762) is 4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole?
The canonical SMILES for 4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole is Cc1nn(C)c(Oc2ccc(F)c(F)c2)c1CBr.
What is the InChIKey of 4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole?
The InChIKey is DBPLOGYITXWEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O/c1-7-9(6-13)12(17(2)16-7)18-8-3-4-10(14)11(15)5-8/h3-5H,6H2,1-2H3.
What are the key properties of 4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole?
4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole has a molecular weight of 317.13 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole is sourced from PubChem (CID 107087762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).