5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole

C16H19BrCl2N2 — CID 66042322

IUPAC5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(CBr)Cc1cccc(Cl)c1
InChIInChI=1S/C16H19BrCl2N2/c1-3-21-15(16(19)11(2)20-21)9-13(10-17)7-12-5-4-6-14(18)8-12/h4-6,8,13H,3,7,9-10H2,1-2H3
InChIKeyKEBOWRIZYVYJIV-UHFFFAOYSA-N
MW390.15 g/mol
LogP5.31
Rot. Bonds6

About 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole

5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole (PubChem CID 66042322) has the molecular formula C16H19BrCl2N2 and a molecular weight of 390.15 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
PubChem CID66042322
Molecular FormulaC16H19BrCl2N2
Molecular Weight390.15 g/mol
Exact Mass388.01
IUPAC Name5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(CBr)Cc1cccc(Cl)c1
InChIInChI=1S/C16H19BrCl2N2/c1-3-21-15(16(19)11(2)20-21)9-13(10-17)7-12-5-4-6-14(18)8-12/h4-6,8,13H,3,7,9-10H2,1-2H3
InChIKeyKEBOWRIZYVYJIV-UHFFFAOYSA-N
XLogP5.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.15
LogP ≤ 55.31
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

4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole
CID 66050315
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-(3-fluorophenyl)propan-1-ol
CID 66059067
5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66040753
4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole
CID 66035055
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
5-[3-bromo-2-(3-fluorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 79432479
5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
CID 66043139
5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole
CID 107058150
1-bromo-3-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66041720
2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene
CID 66042924
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]butan-1-ol
CID 66060491
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene
CID 66042525

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole (CID 66042322) is 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole is CCn1nc(C)c(Cl)c1CC(CBr)Cc1cccc(Cl)c1.
What is the InChIKey of 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole?
The InChIKey is KEBOWRIZYVYJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrCl2N2/c1-3-21-15(16(19)11(2)20-21)9-13(10-17)7-12-5-4-6-14(18)8-12/h4-6,8,13H,3,7,9-10H2,1-2H3.
What are the key properties of 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole?
5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole has a molecular weight of 390.15 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 66042322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).