1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol

C13H21BrN2OS — CID 114643899

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol
SMILESCCn1ncc(Br)c1C(O)CSC1CCCCC1
InChIInChI=1S/C13H21BrN2OS/c1-2-16-13(11(14)8-15-16)12(17)9-18-10-6-4-3-5-7-10/h8,10,12,17H,2-7,9H2,1H3
InChIKeyOBNMYXNXPMPMNG-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.76
Rot. Bonds5

About 1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol

1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol (PubChem CID 114643899) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol
PubChem CID114643899
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol
SMILESCCn1ncc(Br)c1C(O)CSC1CCCCC1
InChIInChI=1S/C13H21BrN2OS/c1-2-16-13(11(14)8-15-16)12(17)9-18-10-6-4-3-5-7-10/h8,10,12,17H,2-7,9H2,1H3
InChIKeyOBNMYXNXPMPMNG-UHFFFAOYSA-N
XLogP3.76
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylethanol
CID 114637053
2-amino-1-(4-bromo-1-ethylpyrazol-5-yl)ethanol
CID 114637716
1-(4-bromo-1-ethylpyrazol-5-yl)-4-methylsulfanylbutan-1-ol
CID 103089761
1-(4-bromo-1-ethylpyrazol-5-yl)-1-cyclopentyl-N-methylmethanamine
CID 114648216
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopentylsulfanylethanol
CID 114643886
1-(4-bromo-1-ethylpyrazol-5-yl)-3-(dimethylamino)propan-1-ol
CID 114645175
2-cyclopentylsulfanyl-1-(1-ethyl-4-methoxypyrazol-5-yl)-N-methylethanamine
CID 114654096
1-(4-bromo-1-ethylpyrazol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 105127584
[(4-bromo-1-ethylpyrazol-5-yl)-cyclopentylmethyl]hydrazine
CID 105204420
(4-bromo-1-ethylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methanol
CID 115834787
1-(4-bromo-1-ethylpyrazol-5-yl)-2-thiophen-3-ylethanol
CID 105127674
[2-cyclohexylsulfanyl-1-(2-ethylpyrazol-3-yl)ethyl]hydrazine
CID 105227851

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol (CID 114643899) is 1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol is CCn1ncc(Br)c1C(O)CSC1CCCCC1.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol?
The InChIKey is OBNMYXNXPMPMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-2-16-13(11(14)8-15-16)12(17)9-18-10-6-4-3-5-7-10/h8,10,12,17H,2-7,9H2,1H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol?
1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol has a molecular weight of 333.30 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol is sourced from PubChem (CID 114643899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).