2-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

C20H21N3O2 — CID 825500

IUPAC2-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCOc1ccccc1/N=C/c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O
InChIInChI=1S/C20H21N3O2/c1-13-9-10-18(14(2)11-13)23-20(24)16(15(3)22-23)12-21-17-7-5-6-8-19(17)25-4/h5-12,22H,1-4H3/b21-12+
InChIKeyFITIMWGUVPKSEJ-CIAFOILYSA-N
MW335.41 g/mol
LogP3.85
Rot. Bonds4

About 2-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

2-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 825500) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID825500
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCOc1ccccc1/N=C/c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O
InChIInChI=1S/C20H21N3O2/c1-13-9-10-18(14(2)11-13)23-20(24)16(15(3)22-23)12-21-17-7-5-6-8-19(17)25-4/h5-12,22H,1-4H3/b21-12+
InChIKeyFITIMWGUVPKSEJ-CIAFOILYSA-N
XLogP3.85
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.85
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 2-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (CID 825500) is 2-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is COc1ccccc1/N=C/c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O.
What is the InChIKey of 2-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is FITIMWGUVPKSEJ-CIAFOILYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-13-9-10-18(14(2)11-13)23-20(24)16(15(3)22-23)12-21-17-7-5-6-8-19(17)25-4/h5-12,22H,1-4H3/b21-12+.
What are the key properties of 2-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
2-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 335.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 825500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).