5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one

C23H25N3O4S — CID 170525045

IUPAC5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
SMILESCS(=O)(=O)c1ccc(O)c(/N=C/c2c(C3CCCCC3)[nH]n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C23H25N3O4S/c1-31(29,30)18-12-13-21(27)20(14-18)24-15-19-22(16-8-4-2-5-9-16)25-26(23(19)28)17-10-6-3-7-11-17/h3,6-7,10-16,25,27H,2,4-5,8-9H2,1H3/b24-15+
InChIKeyNRMOJTDOOLWQEW-BUVRLJJBSA-N
MW439.54 g/mol
LogP4.07
Rot. Bonds5

About 5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one

5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 170525045) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID170525045
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
SMILESCS(=O)(=O)c1ccc(O)c(/N=C/c2c(C3CCCCC3)[nH]n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C23H25N3O4S/c1-31(29,30)18-12-13-21(27)20(14-18)24-15-19-22(16-8-4-2-5-9-16)25-26(23(19)28)17-10-6-3-7-11-17/h3,6-7,10-16,25,27H,2,4-5,8-9H2,1H3/b24-15+
InChIKeyNRMOJTDOOLWQEW-BUVRLJJBSA-N
XLogP4.07
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one (CID 170525045) is 5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one is CS(=O)(=O)c1ccc(O)c(/N=C/c2c(C3CCCCC3)[nH]n(-c3ccccc3)c2=O)c1.
What is the InChIKey of 5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is NRMOJTDOOLWQEW-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-31(29,30)18-12-13-21(27)20(14-18)24-15-19-22(16-8-4-2-5-9-16)25-26(23(19)28)17-10-6-3-7-11-17/h3,6-7,10-16,25,27H,2,4-5,8-9H2,1H3/b24-15+.
What are the key properties of 5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 439.54 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 170525045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).