1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol

C11H20N2OS — CID 116504737

IUPAC1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol
SMILESCCSCCC(O)Cc1cnn(CC)c1
InChIInChI=1S/C11H20N2OS/c1-3-13-9-10(8-12-13)7-11(14)5-6-15-4-2/h8-9,11,14H,3-7H2,1-2H3
InChIKeyXIOYRNQXZDNCCG-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.95
Rot. Bonds7

About 1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol

1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol (PubChem CID 116504737) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol
PubChem CID116504737
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol
SMILESCCSCCC(O)Cc1cnn(CC)c1
InChIInChI=1S/C11H20N2OS/c1-3-13-9-10(8-12-13)7-11(14)5-6-15-4-2/h8-9,11,14H,3-7H2,1-2H3
InChIKeyXIOYRNQXZDNCCG-UHFFFAOYSA-N
XLogP1.95
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 105082891
1-(1-ethylpyrazol-4-yl)-3-phenylsulfanylpropan-2-ol
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1-(1-ethylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropan-2-ol
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1-(4-bromophenyl)sulfanyl-3-(1-ethylpyrazol-4-yl)propan-2-ol
CID 66055086
1-(2,6-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)propan-2-ol
CID 62125731
1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol
CID 115780671
6-(1-ethylpyrazol-4-yl)hexan-3-ol
CID 64514398
4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol
CID 103459765
1-(1-ethylpyrazol-4-yl)-3-propylsulfanylpropan-2-amine
CID 65128491
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CID 105082863

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol (CID 116504737) is 1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol is CCSCCC(O)Cc1cnn(CC)c1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol?
The InChIKey is XIOYRNQXZDNCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-3-13-9-10(8-12-13)7-11(14)5-6-15-4-2/h8-9,11,14H,3-7H2,1-2H3.
What are the key properties of 1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol?
1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol has a molecular weight of 228.36 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol is sourced from PubChem (CID 116504737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).