2-(4-fluorophenyl)-4-[2-(4-methylphenyl)sulfanylethyliminomethyl]-5-propyl-1H-pyrazol-3-one

C22H24FN3OS — CID 3912663

IUPAC2-(4-fluorophenyl)-4-[2-(4-methylphenyl)sulfanylethyliminomethyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCSc1ccc(C)cc1
InChIInChI=1S/C22H24FN3OS/c1-3-4-21-20(15-24-13-14-28-19-11-5-16(2)6-12-19)22(27)26(25-21)18-9-7-17(23)8-10-18/h5-12,15,25H,3-4,13-14H2,1-2H3/b24-15+
InChIKeyVSGNBINLIQFYEZ-BUVRLJJBSA-N
MW397.52 g/mol
LogP4.78
Rot. Bonds8

About 2-(4-fluorophenyl)-4-[2-(4-methylphenyl)sulfanylethyliminomethyl]-5-propyl-1H-pyrazol-3-one

2-(4-fluorophenyl)-4-[2-(4-methylphenyl)sulfanylethyliminomethyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 3912663) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[2-(4-methylphenyl)sulfanylethyliminomethyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[2-(4-methylphenyl)sulfanylethyliminomethyl]-5-propyl-1H-pyrazol-3-one
PubChem CID3912663
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name2-(4-fluorophenyl)-4-[2-(4-methylphenyl)sulfanylethyliminomethyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCSc1ccc(C)cc1
InChIInChI=1S/C22H24FN3OS/c1-3-4-21-20(15-24-13-14-28-19-11-5-16(2)6-12-19)22(27)26(25-21)18-9-7-17(23)8-10-18/h5-12,15,25H,3-4,13-14H2,1-2H3/b24-15+
InChIKeyVSGNBINLIQFYEZ-BUVRLJJBSA-N
XLogP4.78
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[2-(4-methylphenyl)sulfanylethyliminomethyl]-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-[2-(4-methylphenyl)sulfanylethyliminomethyl]-5-propyl-1H-pyrazol-3-one (CID 3912663) is 2-(4-fluorophenyl)-4-[2-(4-methylphenyl)sulfanylethyliminomethyl]-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[2-(4-methylphenyl)sulfanylethyliminomethyl]-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-[2-(4-methylphenyl)sulfanylethyliminomethyl]-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCSc1ccc(C)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[2-(4-methylphenyl)sulfanylethyliminomethyl]-5-propyl-1H-pyrazol-3-one?
The InChIKey is VSGNBINLIQFYEZ-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-3-4-21-20(15-24-13-14-28-19-11-5-16(2)6-12-19)22(27)26(25-21)18-9-7-17(23)8-10-18/h5-12,15,25H,3-4,13-14H2,1-2H3/b24-15+.
What are the key properties of 2-(4-fluorophenyl)-4-[2-(4-methylphenyl)sulfanylethyliminomethyl]-5-propyl-1H-pyrazol-3-one?
2-(4-fluorophenyl)-4-[2-(4-methylphenyl)sulfanylethyliminomethyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 397.52 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[2-(4-methylphenyl)sulfanylethyliminomethyl]-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 3912663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).