4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole

C12H20BrClN2 — CID 66033443

IUPAC4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(CC(CC)CCl)c1Br
InChIInChI=1S/C12H20BrClN2/c1-4-9(8-14)7-11-12(13)10(5-2)15-16(11)6-3/h9H,4-8H2,1-3H3
InChIKeyHBELLGQQYUGETF-UHFFFAOYSA-N
MW307.66 g/mol
LogP4.04
Rot. Bonds6

About 4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole

4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole (PubChem CID 66033443) has the molecular formula C12H20BrClN2 and a molecular weight of 307.66 g/mol. Its IUPAC name is 4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole
PubChem CID66033443
Molecular FormulaC12H20BrClN2
Molecular Weight307.66 g/mol
Exact Mass306.05
IUPAC Name4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(CC(CC)CCl)c1Br
InChIInChI=1S/C12H20BrClN2/c1-4-9(8-14)7-11-12(13)10(5-2)15-16(11)6-3/h9H,4-8H2,1-3H3
InChIKeyHBELLGQQYUGETF-UHFFFAOYSA-N
XLogP4.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.66
LogP ≤ 54.04
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

1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol
CID 103459826
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(1-methylimidazol-4-yl)ethanol
CID 107978492
3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol
CID 79496348
4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
CID 66033406
1-(4-bromo-2-chlorophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanamine
CID 105002384
4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole
CID 79448216
3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 105002376
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-N-propylbutan-2-amine
CID 79617561
3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-(4-methylphenyl)propan-1-amine
CID 79430400
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethoxy-3-methylbutan-2-amine
CID 116726183
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 105109407
[3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-dimethoxypropan-2-yl]hydrazine
CID 105246129

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole?
The IUPAC name of 4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole (CID 66033443) is 4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole.
What is the SMILES notation for 4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole?
The canonical SMILES for 4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole is CCc1nn(CC)c(CC(CC)CCl)c1Br.
What is the InChIKey of 4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole?
The InChIKey is HBELLGQQYUGETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrClN2/c1-4-9(8-14)7-11-12(13)10(5-2)15-16(11)6-3/h9H,4-8H2,1-3H3.
What are the key properties of 4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole?
4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole has a molecular weight of 307.66 g/mol, XLogP of 4.04, 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)butyl]-1,3-diethylpyrazole is sourced from PubChem (CID 66033443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).