5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole

C13H22Br2N2 — CID 79455390

IUPAC5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole
SMILESCCc1cc(CC(CC)(CBr)CBr)n(CC)n1
InChIInChI=1S/C13H22Br2N2/c1-4-11-7-12(17(6-3)16-11)8-13(5-2,9-14)10-15/h7H,4-6,8-10H2,1-3H3
InChIKeyCQAZWFXXWMUACZ-UHFFFAOYSA-N
MW366.14 g/mol
LogP4.19
Rot. Bonds7

About 5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole

5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole (PubChem CID 79455390) has the molecular formula C13H22Br2N2 and a molecular weight of 366.14 g/mol. Its IUPAC name is 5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole.

Molecular Properties

Compound Name5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole
PubChem CID79455390
Molecular FormulaC13H22Br2N2
Molecular Weight366.14 g/mol
Exact Mass364.01
IUPAC Name5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole
SMILESCCc1cc(CC(CC)(CBr)CBr)n(CC)n1
InChIInChI=1S/C13H22Br2N2/c1-4-11-7-12(17(6-3)16-11)8-13(5-2,9-14)10-15/h7H,4-6,8-10H2,1-3H3
InChIKeyCQAZWFXXWMUACZ-UHFFFAOYSA-N
XLogP4.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.14
LogP ≤ 54.19
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-[(1,3-diethylpyrazol-5-yl)methyl]-2-methylpropane-1,3-diol
CID 79450356
1-[(1,3-diethylpyrazol-5-yl)methyl]-3,5-diethylpyrazole
CID 82699372
5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole
CID 66035159
2-[(1,3-diethylpyrazol-5-yl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine
CID 112566711
3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899899
1-(1,3-diethylpyrazol-5-yl)-3-ethylpentane-2,3-diol
CID 103449476
2-[(1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 83150695
2-cyclohexyl-1-(1,3-diethylpyrazol-5-yl)propan-2-ol
CID 114794994
2-cyclopropyl-3-(1,3-diethylpyrazol-5-yl)-2-methylpropanoic acid
CID 83147790
N-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 107488604
4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine
CID 106844918
2-[(1,3-diethylpyrazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852272

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole?
The IUPAC name of 5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole (CID 79455390) is 5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole.
What is the SMILES notation for 5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole?
The canonical SMILES for 5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole is CCc1cc(CC(CC)(CBr)CBr)n(CC)n1.
What is the InChIKey of 5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole?
The InChIKey is CQAZWFXXWMUACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Br2N2/c1-4-11-7-12(17(6-3)16-11)8-13(5-2,9-14)10-15/h7H,4-6,8-10H2,1-3H3.
What are the key properties of 5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole?
5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole has a molecular weight of 366.14 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole is sourced from PubChem (CID 79455390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).