5-tert-butyl-2,4,4-trimethylpyrazol-3-one

C10H18N2O — CID 59463979

IUPAC5-tert-butyl-2,4,4-trimethylpyrazol-3-one
SMILESCN1N=C(C(C)(C)C)C(C)(C)C1=O
InChIInChI=1S/C10H18N2O/c1-9(2,3)7-10(4,5)8(13)12(6)11-7/h1-6H3
InChIKeyQJFREBDRBGQGNS-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.89
Rot. Bonds

About 5-tert-butyl-2,4,4-trimethylpyrazol-3-one

5-tert-butyl-2,4,4-trimethylpyrazol-3-one (PubChem CID 59463979) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 5-tert-butyl-2,4,4-trimethylpyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2,4,4-trimethylpyrazol-3-one
PubChem CID59463979
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name5-tert-butyl-2,4,4-trimethylpyrazol-3-one
SMILESCN1N=C(C(C)(C)C)C(C)(C)C1=O
InChIInChI=1S/C10H18N2O/c1-9(2,3)7-10(4,5)8(13)12(6)11-7/h1-6H3
InChIKeyQJFREBDRBGQGNS-UHFFFAOYSA-N
XLogP1.89
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,4,4-trimethylpyrazol-3-one?
The IUPAC name of 5-tert-butyl-2,4,4-trimethylpyrazol-3-one (CID 59463979) is 5-tert-butyl-2,4,4-trimethylpyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2,4,4-trimethylpyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2,4,4-trimethylpyrazol-3-one is CN1N=C(C(C)(C)C)C(C)(C)C1=O.
What is the InChIKey of 5-tert-butyl-2,4,4-trimethylpyrazol-3-one?
The InChIKey is QJFREBDRBGQGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-9(2,3)7-10(4,5)8(13)12(6)11-7/h1-6H3.
What are the key properties of 5-tert-butyl-2,4,4-trimethylpyrazol-3-one?
5-tert-butyl-2,4,4-trimethylpyrazol-3-one has a molecular weight of 182.27 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,4,4-trimethylpyrazol-3-one is sourced from PubChem (CID 59463979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).