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

C12H22N2O2 — CID 167068971

IUPAC2-tert-butyl-4-(1-hydroxy-2-methylpropyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(C(C)(C)C)C(=O)C1C(O)C(C)C
InChIInChI=1S/C12H22N2O2/c1-7(2)10(15)9-8(3)13-14(11(9)16)12(4,5)6/h7,9-10,15H,1-6H3
InChIKeyFZADJSWEUBHDMT-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.64
Rot. Bonds2

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

2-tert-butyl-4-(1-hydroxy-2-methylpropyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 167068971) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-tert-butyl-4-(1-hydroxy-2-methylpropyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-(1-hydroxy-2-methylpropyl)-5-methyl-4H-pyrazol-3-one
PubChem CID167068971
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-tert-butyl-4-(1-hydroxy-2-methylpropyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(C(C)(C)C)C(=O)C1C(O)C(C)C
InChIInChI=1S/C12H22N2O2/c1-7(2)10(15)9-8(3)13-14(11(9)16)12(4,5)6/h7,9-10,15H,1-6H3
InChIKeyFZADJSWEUBHDMT-UHFFFAOYSA-N
XLogP1.64
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(1-hydroxy-2-methylpropyl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-4-(1-hydroxy-2-methylpropyl)-5-methyl-4H-pyrazol-3-one (CID 167068971) is 2-tert-butyl-4-(1-hydroxy-2-methylpropyl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-(1-hydroxy-2-methylpropyl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-4-(1-hydroxy-2-methylpropyl)-5-methyl-4H-pyrazol-3-one is CC1=NN(C(C)(C)C)C(=O)C1C(O)C(C)C.
What is the InChIKey of 2-tert-butyl-4-(1-hydroxy-2-methylpropyl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is FZADJSWEUBHDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-7(2)10(15)9-8(3)13-14(11(9)16)12(4,5)6/h7,9-10,15H,1-6H3.
What are the key properties of 2-tert-butyl-4-(1-hydroxy-2-methylpropyl)-5-methyl-4H-pyrazol-3-one?
2-tert-butyl-4-(1-hydroxy-2-methylpropyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 226.32 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(1-hydroxy-2-methylpropyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 167068971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).