(1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol

C11H20N2O2 — CID 129418491

IUPAC(1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol
SMILESCC(C)(C)Cn1ccc([C@@H](O)CCO)n1
InChIInChI=1S/C11H20N2O2/c1-11(2,3)8-13-6-4-9(12-13)10(15)5-7-14/h4,6,10,14-15H,5,7-8H2,1-3H3/t10-/m0/s1
InChIKeyAUWHENGWWWIGFS-JTQLQIEISA-N
MW212.29 g/mol
LogP1.35
Rot. Bonds4

About (1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol

(1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol (PubChem CID 129418491) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol.

Molecular Properties

Compound Name(1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol
PubChem CID129418491
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name(1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol
SMILESCC(C)(C)Cn1ccc([C@@H](O)CCO)n1
InChIInChI=1S/C11H20N2O2/c1-11(2,3)8-13-6-4-9(12-13)10(15)5-7-14/h4,6,10,14-15H,5,7-8H2,1-3H3/t10-/m0/s1
InChIKeyAUWHENGWWWIGFS-JTQLQIEISA-N
XLogP1.35
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol?
The IUPAC name of (1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol (CID 129418491) is (1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol.
What is the SMILES notation for (1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol?
The canonical SMILES for (1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol is CC(C)(C)Cn1ccc([C@@H](O)CCO)n1.
What is the InChIKey of (1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol?
The InChIKey is AUWHENGWWWIGFS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20N2O2/c1-11(2,3)8-13-6-4-9(12-13)10(15)5-7-14/h4,6,10,14-15H,5,7-8H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol?
(1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol has a molecular weight of 212.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol is sourced from PubChem (CID 129418491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).