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

C21H21ClFN3OS — CID 5164685

IUPAC4-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCSc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFN3OS/c1-2-3-20-19(14-24-12-13-28-18-10-4-15(22)5-11-18)21(27)26(25-20)17-8-6-16(23)7-9-17/h4-11,14,25H,2-3,12-13H2,1H3/b24-14+
InChIKeyIXCPPKZICREKAF-ZVHZXABRSA-N
MW417.94 g/mol
LogP5.12
Rot. Bonds8

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

4-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one (PubChem CID 5164685) has the molecular formula C21H21ClFN3OS and a molecular weight of 417.94 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
PubChem CID5164685
Molecular FormulaC21H21ClFN3OS
Molecular Weight417.94 g/mol
Exact Mass417.11
IUPAC Name4-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCSc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFN3OS/c1-2-3-20-19(14-24-12-13-28-18-10-4-15(22)5-11-18)21(27)26(25-20)17-8-6-16(23)7-9-17/h4-11,14,25H,2-3,12-13H2,1H3/b24-14+
InChIKeyIXCPPKZICREKAF-ZVHZXABRSA-N
XLogP5.12
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.12
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 4-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one (CID 5164685) is 4-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCSc1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is IXCPPKZICREKAF-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H21ClFN3OS/c1-2-3-20-19(14-24-12-13-28-18-10-4-15(22)5-11-18)21(27)26(25-20)17-8-6-16(23)7-9-17/h4-11,14,25H,2-3,12-13H2,1H3/b24-14+.
What are the key properties of 4-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
4-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 417.94 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 5164685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).