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

C19H19N3OS — CID 3463465

IUPAC5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCSc1ccccc1/N=C/c1c(C)[nH]n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C19H19N3OS/c1-13-8-10-15(11-9-13)22-19(23)16(14(2)21-22)12-20-17-6-4-5-7-18(17)24-3/h4-12,21H,1-3H3/b20-12+
InChIKeyDRGREFXPCAYSKW-UDWIEESQSA-N
MW337.45 g/mol
LogP4.25
Rot. Bonds4

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

5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 3463465) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one
PubChem CID3463465
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCSc1ccccc1/N=C/c1c(C)[nH]n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C19H19N3OS/c1-13-8-10-15(11-9-13)22-19(23)16(14(2)21-22)12-20-17-6-4-5-7-18(17)24-3/h4-12,21H,1-3H3/b20-12+
InChIKeyDRGREFXPCAYSKW-UDWIEESQSA-N
XLogP4.25
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.25
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-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one (CID 3463465) is 5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one is CSc1ccccc1/N=C/c1c(C)[nH]n(-c2ccc(C)cc2)c1=O.
What is the InChIKey of 5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is DRGREFXPCAYSKW-UDWIEESQSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-13-8-10-15(11-9-13)22-19(23)16(14(2)21-22)12-20-17-6-4-5-7-18(17)24-3/h4-12,21H,1-3H3/b20-12+.
What are the key properties of 5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one?
5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 337.45 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3463465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).