4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole

C12H18Br2N2S — CID 83190531

IUPAC4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(CC2CSCC2Br)c1Br
InChIInChI=1S/C12H18Br2N2S/c1-3-10-12(14)11(16(4-2)15-10)5-8-6-17-7-9(8)13/h8-9H,3-7H2,1-2H3
InChIKeyMIKJMTAAGZNIMP-UHFFFAOYSA-N
MW382.17 g/mol
LogP3.90
Rot. Bonds4

About 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole

4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole (PubChem CID 83190531) has the molecular formula C12H18Br2N2S and a molecular weight of 382.17 g/mol. Its IUPAC name is 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole
PubChem CID83190531
Molecular FormulaC12H18Br2N2S
Molecular Weight382.17 g/mol
Exact Mass379.96
IUPAC Name4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(CC2CSCC2Br)c1Br
InChIInChI=1S/C12H18Br2N2S/c1-3-10-12(14)11(16(4-2)15-10)5-8-6-17-7-9(8)13/h8-9H,3-7H2,1-2H3
InChIKeyMIKJMTAAGZNIMP-UHFFFAOYSA-N
XLogP3.90
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-methylthiolan-3-amine
CID 83196932
4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole
CID 83190191
4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine
CID 83195995
[2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine
CID 81011059
3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole
CID 83191263
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-ol
CID 114451911
4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine
CID 83196417
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one
CID 114451628
4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole
CID 66033443
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one
CID 104679680
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
CID 80585526
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine
CID 80603664

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole?
The IUPAC name of 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole (CID 83190531) is 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole.
What is the SMILES notation for 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole?
The canonical SMILES for 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole is CCc1nn(CC)c(CC2CSCC2Br)c1Br.
What is the InChIKey of 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole?
The InChIKey is MIKJMTAAGZNIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2N2S/c1-3-10-12(14)11(16(4-2)15-10)5-8-6-17-7-9(8)13/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole?
4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole has a molecular weight of 382.17 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole is sourced from PubChem (CID 83190531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).