3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole

C14H16ClFN2O — CID 107698895

IUPAC3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(COc2ccc(F)cc2CCl)n1
InChIInChI=1S/C14H16ClFN2O/c1-10(2)18-6-5-13(17-18)9-19-14-4-3-12(16)7-11(14)8-15/h3-7,10H,8-9H2,1-2H3
InChIKeyBYRZSXWGOKFRHH-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.92
Rot. Bonds5

About 3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole

3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole (PubChem CID 107698895) has the molecular formula C14H16ClFN2O and a molecular weight of 282.75 g/mol. Its IUPAC name is 3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole
PubChem CID107698895
Molecular FormulaC14H16ClFN2O
Molecular Weight282.75 g/mol
Exact Mass282.09
IUPAC Name3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(COc2ccc(F)cc2CCl)n1
InChIInChI=1S/C14H16ClFN2O/c1-10(2)18-6-5-13(17-18)9-19-14-4-3-12(16)7-11(14)8-15/h3-7,10H,8-9H2,1-2H3
InChIKeyBYRZSXWGOKFRHH-UHFFFAOYSA-N
XLogP3.92
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.92
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

2-[5-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 107700400
3-[[2-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772203
3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole
CID 81496305
1-[4-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 64773584
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772922
N-methyl-1-[5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 64771069
3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 65025092
3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole
CID 78967539
3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64771488
3-[[4-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772205
3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid
CID 64773216
[4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 114674718

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole?
The IUPAC name of 3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole (CID 107698895) is 3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole?
The canonical SMILES for 3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole is CC(C)n1ccc(COc2ccc(F)cc2CCl)n1.
What is the InChIKey of 3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole?
The InChIKey is BYRZSXWGOKFRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O/c1-10(2)18-6-5-13(17-18)9-19-14-4-3-12(16)7-11(14)8-15/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole?
3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole has a molecular weight of 282.75 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole is sourced from PubChem (CID 107698895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).