2-(4-fluorophenyl)-5-methyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one

C22H23FN4O3S — CID 1114133

IUPAC2-(4-fluorophenyl)-5-methyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H23FN4O3S/c1-16-21(22(28)27(25-16)19-9-5-17(23)6-10-19)15-24-18-7-11-20(12-8-18)31(29,30)26-13-3-2-4-14-26/h5-12,15,25H,2-4,13-14H2,1H3/b24-15+
InChIKeyVREMPEANZSIFAF-BUVRLJJBSA-N
MW442.52 g/mol
LogP3.54
Rot. Bonds5

About 2-(4-fluorophenyl)-5-methyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one

2-(4-fluorophenyl)-5-methyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 1114133) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one
PubChem CID1114133
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name2-(4-fluorophenyl)-5-methyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H23FN4O3S/c1-16-21(22(28)27(25-16)19-9-5-17(23)6-10-19)15-24-18-7-11-20(12-8-18)31(29,30)26-13-3-2-4-14-26/h5-12,15,25H,2-4,13-14H2,1H3/b24-15+
InChIKeyVREMPEANZSIFAF-BUVRLJJBSA-N
XLogP3.54
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-fluorophenyl)-5-methyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one (CID 1114133) is 2-(4-fluorophenyl)-5-methyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-methyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-methyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is VREMPEANZSIFAF-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-16-21(22(28)27(25-16)19-9-5-17(23)6-10-19)15-24-18-7-11-20(12-8-18)31(29,30)26-13-3-2-4-14-26/h5-12,15,25H,2-4,13-14H2,1H3/b24-15+.
What are the key properties of 2-(4-fluorophenyl)-5-methyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one?
2-(4-fluorophenyl)-5-methyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 442.52 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 1114133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).