4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole

C16H19BrCl2N2 — CID 66047702

IUPAC4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC(CCl)Cc2cccc(Cl)c2)c1Br
InChIInChI=1S/C16H19BrCl2N2/c1-3-14-16(17)15(21(2)20-14)9-12(10-18)7-11-5-4-6-13(19)8-11/h4-6,8,12H,3,7,9-10H2,1-2H3
InChIKeyFJFGPPVIYVVPNE-UHFFFAOYSA-N
MW390.15 g/mol
LogP5.04
Rot. Bonds6

About 4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole

4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole (PubChem CID 66047702) has the molecular formula C16H19BrCl2N2 and a molecular weight of 390.15 g/mol. Its IUPAC name is 4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole
PubChem CID66047702
Molecular FormulaC16H19BrCl2N2
Molecular Weight390.15 g/mol
Exact Mass388.01
IUPAC Name4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC(CCl)Cc2cccc(Cl)c2)c1Br
InChIInChI=1S/C16H19BrCl2N2/c1-3-14-16(17)15(21(2)20-14)9-12(10-18)7-11-5-4-6-13(19)8-11/h4-6,8,12H,3,7,9-10H2,1-2H3
InChIKeyFJFGPPVIYVVPNE-UHFFFAOYSA-N
XLogP5.04
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 ≤ 55.04
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-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanamine
CID 104994662
4-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-1-methylpyrazole
CID 66050323
4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66036122
[1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(3-fluorophenyl)propan-2-yl]hydrazine
CID 105204804
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanol
CID 107103386
1,3-dichloro-2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66049437
1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene
CID 66048800
2-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]thiophene
CID 66048354
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanamine
CID 107968447
1-chloro-3-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66048137
1-chloro-3-[2-(chloromethyl)octyl]benzene
CID 66047919
4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole
CID 114791433

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole?
The IUPAC name of 4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole (CID 66047702) is 4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole is CCc1nn(C)c(CC(CCl)Cc2cccc(Cl)c2)c1Br.
What is the InChIKey of 4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole?
The InChIKey is FJFGPPVIYVVPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrCl2N2/c1-3-14-16(17)15(21(2)20-14)9-12(10-18)7-11-5-4-6-13(19)8-11/h4-6,8,12H,3,7,9-10H2,1-2H3.
What are the key properties of 4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole?
4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole has a molecular weight of 390.15 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 66047702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).