4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol

C13H24N2O2 — CID 103459765

IUPAC4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol
SMILESCCC(CC)C(O)C(O)Cc1cnn(CC)c1
InChIInChI=1S/C13H24N2O2/c1-4-11(5-2)13(17)12(16)7-10-8-14-15(6-3)9-10/h8-9,11-13,16-17H,4-7H2,1-3H3
InChIKeyXBQBYKUTFFDIEM-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.60
Rot. Bonds7

About 4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol

4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol (PubChem CID 103459765) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol.

Molecular Properties

Compound Name4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol
PubChem CID103459765
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol
SMILESCCC(CC)C(O)C(O)Cc1cnn(CC)c1
InChIInChI=1S/C13H24N2O2/c1-4-11(5-2)13(17)12(16)7-10-8-14-15(6-3)9-10/h8-9,11-13,16-17H,4-7H2,1-3H3
InChIKeyXBQBYKUTFFDIEM-UHFFFAOYSA-N
XLogP1.60
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-1-(1-ethylpyrazol-4-yl)pentan-2-ol
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2-[(1-ethylpyrazol-4-yl)methyl]butan-1-amine
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1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol
CID 115780671
2-ethyl-1-(1-ethylpyrazol-4-yl)butan-1-ol
CID 63894691
2-amino-3-(1-ethylpyrazol-4-yl)propan-1-ol
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CID 65420821
2-(1-ethylpyrazol-4-yl)-1-(3-methylimidazol-4-yl)ethanol
CID 66116928
2-(1-ethylpyrazol-4-yl)-1-(furan-2-yl)ethanol
CID 62717465
1-(3-ethylimidazol-4-yl)-2-(1-ethylpyrazol-4-yl)ethanol
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6-(1-ethylpyrazol-4-yl)hexan-3-ol
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1-(1-ethylpyrazol-4-yl)-4-ethylsulfanylbutan-2-ol
CID 116504737

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol?
The IUPAC name of 4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol (CID 103459765) is 4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol.
What is the SMILES notation for 4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol?
The canonical SMILES for 4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol is CCC(CC)C(O)C(O)Cc1cnn(CC)c1.
What is the InChIKey of 4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol?
The InChIKey is XBQBYKUTFFDIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-4-11(5-2)13(17)12(16)7-10-8-14-15(6-3)9-10/h8-9,11-13,16-17H,4-7H2,1-3H3.
What are the key properties of 4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol?
4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol has a molecular weight of 240.35 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(1-ethylpyrazol-4-yl)hexane-2,3-diol is sourced from PubChem (CID 103459765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).