2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol

C15H25BrN2OS2 — CID 103345125

IUPAC2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol
SMILESCCc1nn(CC)c(CC(O)C2CSC(C)C(C)S2)c1Br
InChIInChI=1S/C15H25BrN2OS2/c1-5-11-15(16)12(18(6-2)17-11)7-13(19)14-8-20-9(3)10(4)21-14/h9-10,13-14,19H,5-8H2,1-4H3
InChIKeyYMXGBRJRVCGDFN-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.76
Rot. Bonds5

About 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol

2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol (PubChem CID 103345125) has the molecular formula C15H25BrN2OS2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol.

Molecular Properties

Compound Name2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol
PubChem CID103345125
Molecular FormulaC15H25BrN2OS2
Molecular Weight393.42 g/mol
Exact Mass392.06
IUPAC Name2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol
SMILESCCc1nn(CC)c(CC(O)C2CSC(C)C(C)S2)c1Br
InChIInChI=1S/C15H25BrN2OS2/c1-5-11-15(16)12(18(6-2)17-11)7-13(19)14-8-20-9(3)10(4)21-14/h9-10,13-14,19H,5-8H2,1-4H3
InChIKeyYMXGBRJRVCGDFN-UHFFFAOYSA-N
XLogP3.76
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethanol
CID 115816212
[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 103347216
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol
CID 103459826
1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 103345287
4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole
CID 66033443
3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol
CID 79496348
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-cyclopropyl-1-methoxypropan-2-ol
CID 116712576
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713159
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-ethylthiophen-2-yl)ethanol
CID 115816341
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol
CID 116660165
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol
CID 105109515

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol?
The IUPAC name of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol (CID 103345125) is 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol.
What is the SMILES notation for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol?
The canonical SMILES for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol is CCc1nn(CC)c(CC(O)C2CSC(C)C(C)S2)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol?
The InChIKey is YMXGBRJRVCGDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2OS2/c1-5-11-15(16)12(18(6-2)17-11)7-13(19)14-8-20-9(3)10(4)21-14/h9-10,13-14,19H,5-8H2,1-4H3.
What are the key properties of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol?
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol has a molecular weight of 393.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol is sourced from PubChem (CID 103345125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).