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

C20H21N3O — CID 137074890

IUPAC4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
SMILESCc1cccc(-n2[nH]c(C)c(/C=N/c3ccc(C)c(C)c3)c2=O)c1
InChIInChI=1S/C20H21N3O/c1-13-6-5-7-18(10-13)23-20(24)19(16(4)22-23)12-21-17-9-8-14(2)15(3)11-17/h5-12,22H,1-4H3/b21-12+
InChIKeyRFVHAMSVYHFOSX-CIAFOILYSA-N
MW319.41 g/mol
LogP4.15
Rot. Bonds3

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

4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one (PubChem CID 137074890) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
PubChem CID137074890
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
SMILESCc1cccc(-n2[nH]c(C)c(/C=N/c3ccc(C)c(C)c3)c2=O)c1
InChIInChI=1S/C20H21N3O/c1-13-6-5-7-18(10-13)23-20(24)19(16(4)22-23)12-21-17-9-8-14(2)15(3)11-17/h5-12,22H,1-4H3/b21-12+
InChIKeyRFVHAMSVYHFOSX-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-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one (CID 137074890) is 4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one is Cc1cccc(-n2[nH]c(C)c(/C=N/c3ccc(C)c(C)c3)c2=O)c1.
What is the InChIKey of 4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is RFVHAMSVYHFOSX-CIAFOILYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-13-6-5-7-18(10-13)23-20(24)19(16(4)22-23)12-21-17-9-8-14(2)15(3)11-17/h5-12,22H,1-4H3/b21-12+.
What are the key properties of 4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one?
4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-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-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 137074890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).