2-tert-butyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one

C10H18N2O2 — CID 1472923

IUPAC2-tert-butyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C(C)(C)C)c(=O)c1CCO
InChIInChI=1S/C10H18N2O2/c1-7-8(5-6-13)9(14)12(11-7)10(2,3)4/h11,13H,5-6H2,1-4H3
InChIKeyMEDKOTQASQRTIM-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.77
Rot. Bonds2

About 2-tert-butyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one

2-tert-butyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 1472923) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-tert-butyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
PubChem CID1472923
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name2-tert-butyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C(C)(C)C)c(=O)c1CCO
InChIInChI=1S/C10H18N2O2/c1-7-8(5-6-13)9(14)12(11-7)10(2,3)4/h11,13H,5-6H2,1-4H3
InChIKeyMEDKOTQASQRTIM-UHFFFAOYSA-N
XLogP0.77
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one (CID 1472923) is 2-tert-butyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(C(C)(C)C)c(=O)c1CCO.
What is the InChIKey of 2-tert-butyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is MEDKOTQASQRTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-7-8(5-6-13)9(14)12(11-7)10(2,3)4/h11,13H,5-6H2,1-4H3.
What are the key properties of 2-tert-butyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one?
2-tert-butyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 198.27 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 1472923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).