5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one

C18H18N2O2 — CID 127037767

IUPAC5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one
SMILESCC1=NN(c2cccc(COCc3ccccc3)c2)C(=O)C1
InChIInChI=1S/C18H18N2O2/c1-14-10-18(21)20(19-14)17-9-5-8-16(11-17)13-22-12-15-6-3-2-4-7-15/h2-9,11H,10,12-13H2,1H3
InChIKeyYJHCNFBWJBGTKM-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.52
Rot. Bonds5

About 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one

5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one (PubChem CID 127037767) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one
PubChem CID127037767
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one
SMILESCC1=NN(c2cccc(COCc3ccccc3)c2)C(=O)C1
InChIInChI=1S/C18H18N2O2/c1-14-10-18(21)20(19-14)17-9-5-8-16(11-17)13-22-12-15-6-3-2-4-7-15/h2-9,11H,10,12-13H2,1H3
InChIKeyYJHCNFBWJBGTKM-UHFFFAOYSA-N
XLogP3.52
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 3090607
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1-[2-[4-(dimethylamino)phenyl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 23661091
(4-Fluorophenyl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 4005861
N-[3-[3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]propanamide
CID 22576942
3-Acetyl-5-(4-fluorophenyl)-2-[2-(4-(dimethylamino)phenyl) ethenyl]-2,3-dihydro-1,3,4-oxadiazole
CID 129885395
6-(benzyloxy)-2-phenylpyridazin-3(2H)-one
CID 751723
1-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 76322615
(4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 101404945
5-Benzyloxymethyl-2-(4-trifluoromethylphenyl)-2,4-dihydropyrazol-3-one
CID 69008310
(4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 71119933
benzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate
CID 148673010

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one (CID 127037767) is 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one is CC1=NN(c2cccc(COCc3ccccc3)c2)C(=O)C1.
What is the InChIKey of 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one?
The InChIKey is YJHCNFBWJBGTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-14-10-18(21)20(19-14)17-9-5-8-16(11-17)13-22-12-15-6-3-2-4-7-15/h2-9,11H,10,12-13H2,1H3.
What are the key properties of 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one?
5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one has a molecular weight of 294.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one is sourced from PubChem (CID 127037767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).