4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole

C11H16Br2N2S — CID 83190191

IUPAC4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC2CSCC2Br)c1Br
InChIInChI=1S/C11H16Br2N2S/c1-3-9-11(13)10(15(2)14-9)4-7-5-16-6-8(7)12/h7-8H,3-6H2,1-2H3
InChIKeyHDQWAXXGPMSRKE-UHFFFAOYSA-N
MW368.14 g/mol
LogP3.41
Rot. Bonds3

About 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole

4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole (PubChem CID 83190191) has the molecular formula C11H16Br2N2S and a molecular weight of 368.14 g/mol. Its IUPAC name is 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole
PubChem CID83190191
Molecular FormulaC11H16Br2N2S
Molecular Weight368.14 g/mol
Exact Mass365.94
IUPAC Name4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC2CSCC2Br)c1Br
InChIInChI=1S/C11H16Br2N2S/c1-3-9-11(13)10(15(2)14-9)4-7-5-16-6-8(7)12/h7-8H,3-6H2,1-2H3
InChIKeyHDQWAXXGPMSRKE-UHFFFAOYSA-N
XLogP3.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.14
LogP ≤ 53.41
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-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole
CID 83190531
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one
CID 83195427
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-methylthiolan-3-amine
CID 83196932
4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine
CID 83195995
4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]thiolan-3-amine
CID 83196381
[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-ethylcyclohexyl]methanamine
CID 81012327
3-[(4-bromothiolan-3-yl)methyl]-1-methylindazole
CID 83190966
3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane
CID 80669499
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane
CID 83262137
4-bromo-5-[(3-bromo-1-methylcyclopentyl)methyl]-3-ethyl-1-methylpyrazole
CID 116540741
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethanamine
CID 79972319

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole?
The IUPAC name of 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole (CID 83190191) is 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole is CCc1nn(C)c(CC2CSCC2Br)c1Br.
What is the InChIKey of 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole?
The InChIKey is HDQWAXXGPMSRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Br2N2S/c1-3-9-11(13)10(15(2)14-9)4-7-5-16-6-8(7)12/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole?
4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole has a molecular weight of 368.14 g/mol, XLogP of 3.41, 3 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]-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 83190191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).