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

C21H23N3O — CID 4193020

IUPAC2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3cc(C)ccc3C)c2=O)c(C)c1
InChIInChI=1S/C21H23N3O/c1-13-7-9-20(16(4)10-13)24-21(25)18(17(5)23-24)12-22-19-11-14(2)6-8-15(19)3/h6-12,23H,1-5H3/b22-12+
InChIKeyHTYAERMIOZZFSN-WSDLNYQXSA-N
MW333.44 g/mol
LogP4.46
Rot. Bonds3

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

2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 4193020) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID4193020
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3cc(C)ccc3C)c2=O)c(C)c1
InChIInChI=1S/C21H23N3O/c1-13-7-9-20(16(4)10-13)24-21(25)18(17(5)23-24)12-22-19-11-14(2)6-8-15(19)3/h6-12,23H,1-5H3/b22-12+
InChIKeyHTYAERMIOZZFSN-WSDLNYQXSA-N
XLogP4.46
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (CID 4193020) is 2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(/C=N/c3cc(C)ccc3C)c2=O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is HTYAERMIOZZFSN-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H23N3O/c1-13-7-9-20(16(4)10-13)24-21(25)18(17(5)23-24)12-22-19-11-14(2)6-8-15(19)3/h6-12,23H,1-5H3/b22-12+.
What are the key properties of 2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 333.44 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 4193020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).