4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole

C16H19Cl2FN2 — CID 66050315

IUPAC4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(CCl)Cc1cccc(F)c1
InChIInChI=1S/C16H19Cl2FN2/c1-3-21-15(16(18)11(2)20-21)9-13(10-17)7-12-5-4-6-14(19)8-12/h4-6,8,13H,3,7,9-10H2,1-2H3
InChIKeyOOIJGDDYDGNCFX-UHFFFAOYSA-N
MW329.25 g/mol
LogP4.64
Rot. Bonds6

About 4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole

4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole (PubChem CID 66050315) has the molecular formula C16H19Cl2FN2 and a molecular weight of 329.25 g/mol. Its IUPAC name is 4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole
PubChem CID66050315
Molecular FormulaC16H19Cl2FN2
Molecular Weight329.25 g/mol
Exact Mass328.09
IUPAC Name4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(CCl)Cc1cccc(F)c1
InChIInChI=1S/C16H19Cl2FN2/c1-3-21-15(16(18)11(2)20-21)9-13(10-17)7-12-5-4-6-14(19)8-12/h4-6,8,13H,3,7,9-10H2,1-2H3
InChIKeyOOIJGDDYDGNCFX-UHFFFAOYSA-N
XLogP4.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-(3-fluorophenyl)propan-1-ol
CID 66059067
5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66042322
4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole
CID 66035055
5-[3-bromo-2-(3-fluorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 79432479
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(3-fluorophenyl)propan-1-ol
CID 79431173
2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376010
1-[2-(chloromethyl)pentyl]-3-fluorobenzene
CID 66034090
5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole
CID 107058012
2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 106870664
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine
CID 79516829
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(4-fluoro-2-methylphenyl)-N-methylethanamine
CID 81270097
5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66040753

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole (CID 66050315) is 4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole is CCn1nc(C)c(Cl)c1CC(CCl)Cc1cccc(F)c1.
What is the InChIKey of 4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole?
The InChIKey is OOIJGDDYDGNCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2FN2/c1-3-21-15(16(18)11(2)20-21)9-13(10-17)7-12-5-4-6-14(19)8-12/h4-6,8,13H,3,7,9-10H2,1-2H3.
What are the key properties of 4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole?
4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole has a molecular weight of 329.25 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 66050315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).