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

C20H21N3O — CID 135635057

IUPAC4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(C)c(/N=C/c2c(C)[nH]n(-c3ccccc3C)c2=O)c1
InChIInChI=1S/C20H21N3O/c1-13-9-10-14(2)18(11-13)21-12-17-16(4)22-23(20(17)24)19-8-6-5-7-15(19)3/h5-12,22H,1-4H3/b21-12+
InChIKeyBAECQJVMMKTARR-CIAFOILYSA-N
MW319.41 g/mol
LogP4.15
Rot. Bonds3

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

4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one (PubChem CID 135635057) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
PubChem CID135635057
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(C)c(/N=C/c2c(C)[nH]n(-c3ccccc3C)c2=O)c1
InChIInChI=1S/C20H21N3O/c1-13-9-10-14(2)18(11-13)21-12-17-16(4)22-23(20(17)24)19-8-6-5-7-15(19)3/h5-12,22H,1-4H3/b21-12+
InChIKeyBAECQJVMMKTARR-CIAFOILYSA-N
XLogP4.15
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one (CID 135635057) is 4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one is Cc1ccc(C)c(/N=C/c2c(C)[nH]n(-c3ccccc3C)c2=O)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is BAECQJVMMKTARR-CIAFOILYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-13-9-10-14(2)18(11-13)21-12-17-16(4)22-23(20(17)24)19-8-6-5-7-15(19)3/h5-12,22H,1-4H3/b21-12+.
What are the key properties of 4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 319.41 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135635057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).