4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one

C25H30N2O2 — CID 91505289

IUPAC4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccccc2)c(=O)c1=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H30N2O2/c1-16-19(23(29)27(26-16)18-11-9-8-10-12-18)13-17-14-20(24(2,3)4)22(28)21(15-17)25(5,6)7/h8-15,26,28H,1H2,2-7H3
InChIKeyZMXCFFHZTHQHIM-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.71
Rot. Bonds2

About 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one

4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one (PubChem CID 91505289) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
PubChem CID91505289
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccccc2)c(=O)c1=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H30N2O2/c1-16-19(23(29)27(26-16)18-11-9-8-10-12-18)13-17-14-20(24(2,3)4)22(28)21(15-17)25(5,6)7/h8-15,26,28H,1H2,2-7H3
InChIKeyZMXCFFHZTHQHIM-UHFFFAOYSA-N
XLogP3.71
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one?
The IUPAC name of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one (CID 91505289) is 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one.
What is the SMILES notation for 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one?
The canonical SMILES for 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one is C=c1[nH]n(-c2ccccc2)c(=O)c1=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one?
The InChIKey is ZMXCFFHZTHQHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-16-19(23(29)27(26-16)18-11-9-8-10-12-18)13-17-14-20(24(2,3)4)22(28)21(15-17)25(5,6)7/h8-15,26,28H,1H2,2-7H3.
What are the key properties of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one?
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one has a molecular weight of 390.53 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one is sourced from PubChem (CID 91505289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).