5-ethoxy-4-[(4-methylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one

C19H19N3O2 — CID 1478298

IUPAC5-ethoxy-4-[(4-methylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
SMILESCCOc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(C)cc1
InChIInChI=1S/C19H19N3O2/c1-3-24-18-17(13-20-15-11-9-14(2)10-12-15)19(23)22(21-18)16-7-5-4-6-8-16/h4-13,21H,3H2,1-2H3/b20-13+
InChIKeyZWYDSXOJRIXCBJ-DEDYPNTBSA-N
MW321.38 g/mol
LogP3.62
Rot. Bonds5

About 5-ethoxy-4-[(4-methylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one

5-ethoxy-4-[(4-methylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 1478298) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 5-ethoxy-4-[(4-methylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-ethoxy-4-[(4-methylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID1478298
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name5-ethoxy-4-[(4-methylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
SMILESCCOc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(C)cc1
InChIInChI=1S/C19H19N3O2/c1-3-24-18-17(13-20-15-11-9-14(2)10-12-15)19(23)22(21-18)16-7-5-4-6-8-16/h4-13,21H,3H2,1-2H3/b20-13+
InChIKeyZWYDSXOJRIXCBJ-DEDYPNTBSA-N
XLogP3.62
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-[(4-methylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-ethoxy-4-[(4-methylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one (CID 1478298) is 5-ethoxy-4-[(4-methylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-ethoxy-4-[(4-methylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-ethoxy-4-[(4-methylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one is CCOc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(C)cc1.
What is the InChIKey of 5-ethoxy-4-[(4-methylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is ZWYDSXOJRIXCBJ-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-3-24-18-17(13-20-15-11-9-14(2)10-12-15)19(23)22(21-18)16-7-5-4-6-8-16/h4-13,21H,3H2,1-2H3/b20-13+.
What are the key properties of 5-ethoxy-4-[(4-methylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
5-ethoxy-4-[(4-methylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 321.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-[(4-methylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 1478298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).