5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole

C17H22ClFN2 — CID 66035478

IUPAC5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole
SMILESCCc1cc(CC(CCl)Cc2ccc(F)cc2)n(CC)n1
InChIInChI=1S/C17H22ClFN2/c1-3-16-11-17(21(4-2)20-16)10-14(12-18)9-13-5-7-15(19)8-6-13/h5-8,11,14H,3-4,9-10,12H2,1-2H3
InChIKeyYSHXTKKTLTUVCI-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.24
Rot. Bonds7

About 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole

5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole (PubChem CID 66035478) has the molecular formula C17H22ClFN2 and a molecular weight of 308.83 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole
PubChem CID66035478
Molecular FormulaC17H22ClFN2
Molecular Weight308.83 g/mol
Exact Mass308.15
IUPAC Name5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole
SMILESCCc1cc(CC(CCl)Cc2ccc(F)cc2)n(CC)n1
InChIInChI=1S/C17H22ClFN2/c1-3-16-11-17(21(4-2)20-16)10-14(12-18)9-13-5-7-15(19)8-6-13/h5-8,11,14H,3-4,9-10,12H2,1-2H3
InChIKeyYSHXTKKTLTUVCI-UHFFFAOYSA-N
XLogP4.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole?
The IUPAC name of 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole (CID 66035478) is 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole.
What is the SMILES notation for 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole?
The canonical SMILES for 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole is CCc1cc(CC(CCl)Cc2ccc(F)cc2)n(CC)n1.
What is the InChIKey of 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole?
The InChIKey is YSHXTKKTLTUVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2/c1-3-16-11-17(21(4-2)20-16)10-14(12-18)9-13-5-7-15(19)8-6-13/h5-8,11,14H,3-4,9-10,12H2,1-2H3.
What are the key properties of 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole?
5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole has a molecular weight of 308.83 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole is sourced from PubChem (CID 66035478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).