4-(2-hydroxyethyl)-2,5-di(propan-2-yl)-1H-pyrazol-3-one

C11H20N2O2 — CID 117124484

IUPAC4-(2-hydroxyethyl)-2,5-di(propan-2-yl)-1H-pyrazol-3-one
SMILESCC(C)c1[nH]n(C(C)C)c(=O)c1CCO
InChIInChI=1S/C11H20N2O2/c1-7(2)10-9(5-6-14)11(15)13(12-10)8(3)4/h7-8,12,14H,5-6H2,1-4H3
InChIKeyMUEUPFTZCPQUKP-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.42
Rot. Bonds4

About 4-(2-hydroxyethyl)-2,5-di(propan-2-yl)-1H-pyrazol-3-one

4-(2-hydroxyethyl)-2,5-di(propan-2-yl)-1H-pyrazol-3-one (PubChem CID 117124484) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-2,5-di(propan-2-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-2,5-di(propan-2-yl)-1H-pyrazol-3-one
PubChem CID117124484
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name4-(2-hydroxyethyl)-2,5-di(propan-2-yl)-1H-pyrazol-3-one
SMILESCC(C)c1[nH]n(C(C)C)c(=O)c1CCO
InChIInChI=1S/C11H20N2O2/c1-7(2)10-9(5-6-14)11(15)13(12-10)8(3)4/h7-8,12,14H,5-6H2,1-4H3
InChIKeyMUEUPFTZCPQUKP-UHFFFAOYSA-N
XLogP1.42
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-2,5-di(propan-2-yl)-1H-pyrazol-3-one?
The IUPAC name of 4-(2-hydroxyethyl)-2,5-di(propan-2-yl)-1H-pyrazol-3-one (CID 117124484) is 4-(2-hydroxyethyl)-2,5-di(propan-2-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-hydroxyethyl)-2,5-di(propan-2-yl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-hydroxyethyl)-2,5-di(propan-2-yl)-1H-pyrazol-3-one is CC(C)c1[nH]n(C(C)C)c(=O)c1CCO.
What is the InChIKey of 4-(2-hydroxyethyl)-2,5-di(propan-2-yl)-1H-pyrazol-3-one?
The InChIKey is MUEUPFTZCPQUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-7(2)10-9(5-6-14)11(15)13(12-10)8(3)4/h7-8,12,14H,5-6H2,1-4H3.
What are the key properties of 4-(2-hydroxyethyl)-2,5-di(propan-2-yl)-1H-pyrazol-3-one?
4-(2-hydroxyethyl)-2,5-di(propan-2-yl)-1H-pyrazol-3-one has a molecular weight of 212.29 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-2,5-di(propan-2-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 117124484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).