1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol

C12H22N2O2 — CID 103454836

IUPAC1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol
SMILESCCCC(O)C(O)Cc1cc(C)nn1CC
InChIInChI=1S/C12H22N2O2/c1-4-6-11(15)12(16)8-10-7-9(3)13-14(10)5-2/h7,11-12,15-16H,4-6,8H2,1-3H3
InChIKeyVGTIDBUFCNITOK-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.28
Rot. Bonds6

About 1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol

1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol (PubChem CID 103454836) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol.

Molecular Properties

Compound Name1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol
PubChem CID103454836
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol
SMILESCCCC(O)C(O)Cc1cc(C)nn1CC
InChIInChI=1S/C12H22N2O2/c1-4-6-11(15)12(16)8-10-7-9(3)13-14(10)5-2/h7,11-12,15-16H,4-6,8H2,1-3H3
InChIKeyVGTIDBUFCNITOK-UHFFFAOYSA-N
XLogP1.28
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol?
The IUPAC name of 1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol (CID 103454836) is 1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol.
What is the SMILES notation for 1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol?
The canonical SMILES for 1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol is CCCC(O)C(O)Cc1cc(C)nn1CC.
What is the InChIKey of 1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol?
The InChIKey is VGTIDBUFCNITOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-4-6-11(15)12(16)8-10-7-9(3)13-14(10)5-2/h7,11-12,15-16H,4-6,8H2,1-3H3.
What are the key properties of 1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol?
1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol has a molecular weight of 226.32 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol is sourced from PubChem (CID 103454836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).