5-[(3,5-diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one

C22H18N2O2 — CID 56945552

IUPAC5-[(3,5-diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(COc2cc(-c3ccccc3)cc(-c3ccccc3)c2)[nH][nH]1
InChIInChI=1S/C22H18N2O2/c25-22-14-20(23-24-22)15-26-21-12-18(16-7-3-1-4-8-16)11-19(13-21)17-9-5-2-6-10-17/h1-14H,15H2,(H2,23,24,25)
InChIKeyOTURAYMQTGZHTM-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.62
Rot. Bonds5

About 5-[(3,5-diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one

5-[(3,5-diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 56945552) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[(3,5-diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(3,5-diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one
PubChem CID56945552
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name5-[(3,5-diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(COc2cc(-c3ccccc3)cc(-c3ccccc3)c2)[nH][nH]1
InChIInChI=1S/C22H18N2O2/c25-22-14-20(23-24-22)15-26-21-12-18(16-7-3-1-4-8-16)11-19(13-21)17-9-5-2-6-10-17/h1-14H,15H2,(H2,23,24,25)
InChIKeyOTURAYMQTGZHTM-UHFFFAOYSA-N
XLogP4.62
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(3,5-diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one (CID 56945552) is 5-[(3,5-diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(3,5-diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(3,5-diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one is O=c1cc(COc2cc(-c3ccccc3)cc(-c3ccccc3)c2)[nH][nH]1.
What is the InChIKey of 5-[(3,5-diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is OTURAYMQTGZHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c25-22-14-20(23-24-22)15-26-21-12-18(16-7-3-1-4-8-16)11-19(13-21)17-9-5-2-6-10-17/h1-14H,15H2,(H2,23,24,25).
What are the key properties of 5-[(3,5-diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one?
5-[(3,5-diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 342.40 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 56945552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).