2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol

C14H23BrN2OS — CID 105109515

IUPAC2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol
SMILESCCc1nn(CC)c(CC(O)C2(C)CCCS2)c1Br
InChIInChI=1S/C14H23BrN2OS/c1-4-10-13(15)11(17(5-2)16-10)9-12(18)14(3)7-6-8-19-14/h12,18H,4-9H2,1-3H3
InChIKeyQDNJXNSVUKAATD-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.42
Rot. Bonds5

About 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol

2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol (PubChem CID 105109515) has the molecular formula C14H23BrN2OS and a molecular weight of 347.32 g/mol. Its IUPAC name is 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol.

Molecular Properties

Compound Name2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol
PubChem CID105109515
Molecular FormulaC14H23BrN2OS
Molecular Weight347.32 g/mol
Exact Mass346.07
IUPAC Name2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol
SMILESCCc1nn(CC)c(CC(O)C2(C)CCCS2)c1Br
InChIInChI=1S/C14H23BrN2OS/c1-4-10-13(15)11(17(5-2)16-10)9-12(18)14(3)7-6-8-19-14/h12,18H,4-9H2,1-3H3
InChIKeyQDNJXNSVUKAATD-UHFFFAOYSA-N
XLogP3.42
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyl-1-(2-methylthiolan-2-yl)ethanamine
CID 105162267
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(1-ethoxycyclopentyl)ethanol
CID 116753161
[2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(1-methylcyclopropyl)ethyl]hydrazine
CID 105253505
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine
CID 80603664
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1-(2-methylthiolan-2-yl)ethanamine
CID 105159661
N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
CID 105157626
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol
CID 103459826
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol
CID 116660165
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
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 80692467
N-[[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66024898

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol?
The IUPAC name of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol (CID 105109515) is 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol.
What is the SMILES notation for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol?
The canonical SMILES for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol is CCc1nn(CC)c(CC(O)C2(C)CCCS2)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol?
The InChIKey is QDNJXNSVUKAATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2OS/c1-4-10-13(15)11(17(5-2)16-10)9-12(18)14(3)7-6-8-19-14/h12,18H,4-9H2,1-3H3.
What are the key properties of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol?
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol has a molecular weight of 347.32 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol is sourced from PubChem (CID 105109515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).