5-tert-butyl-2-(2-ethylhexanoyl)-4H-pyrazol-3-one

C15H26N2O2 — CID 150964566

IUPAC5-tert-butyl-2-(2-ethylhexanoyl)-4H-pyrazol-3-one
SMILESCCCCC(CC)C(=O)N1N=C(C(C)(C)C)CC1=O
InChIInChI=1S/C15H26N2O2/c1-6-8-9-11(7-2)14(19)17-13(18)10-12(16-17)15(3,4)5/h11H,6-10H2,1-5H3
InChIKeyLMUOYNHWPHJMKM-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.36
Rot. Bonds5

About 5-tert-butyl-2-(2-ethylhexanoyl)-4H-pyrazol-3-one

5-tert-butyl-2-(2-ethylhexanoyl)-4H-pyrazol-3-one (PubChem CID 150964566) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 5-tert-butyl-2-(2-ethylhexanoyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(2-ethylhexanoyl)-4H-pyrazol-3-one
PubChem CID150964566
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name5-tert-butyl-2-(2-ethylhexanoyl)-4H-pyrazol-3-one
SMILESCCCCC(CC)C(=O)N1N=C(C(C)(C)C)CC1=O
InChIInChI=1S/C15H26N2O2/c1-6-8-9-11(7-2)14(19)17-13(18)10-12(16-17)15(3,4)5/h11H,6-10H2,1-5H3
InChIKeyLMUOYNHWPHJMKM-UHFFFAOYSA-N
XLogP3.36
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2-ethylhexanoyl)-4H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-(2-ethylhexanoyl)-4H-pyrazol-3-one (CID 150964566) is 5-tert-butyl-2-(2-ethylhexanoyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-(2-ethylhexanoyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-(2-ethylhexanoyl)-4H-pyrazol-3-one is CCCCC(CC)C(=O)N1N=C(C(C)(C)C)CC1=O.
What is the InChIKey of 5-tert-butyl-2-(2-ethylhexanoyl)-4H-pyrazol-3-one?
The InChIKey is LMUOYNHWPHJMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-6-8-9-11(7-2)14(19)17-13(18)10-12(16-17)15(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of 5-tert-butyl-2-(2-ethylhexanoyl)-4H-pyrazol-3-one?
5-tert-butyl-2-(2-ethylhexanoyl)-4H-pyrazol-3-one has a molecular weight of 266.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2-ethylhexanoyl)-4H-pyrazol-3-one is sourced from PubChem (CID 150964566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).