5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one

C21H22FN3O4S — CID 170525007

IUPAC5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCC(C)(C)c1[nH]n(-c2ccccc2F)c(=O)c1/C=N/c1cc(S(C)(=O)=O)ccc1O
InChIInChI=1S/C21H22FN3O4S/c1-21(2,3)19-14(20(27)25(24-19)17-8-6-5-7-15(17)22)12-23-16-11-13(30(4,28)29)9-10-18(16)26/h5-12,24,26H,1-4H3/b23-12+
InChIKeyCPZOGTHDCUHWEB-FSJBWODESA-N
MW431.49 g/mol
LogP3.46
Rot. Bonds4

About 5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one

5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 170525007) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one
PubChem CID170525007
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCC(C)(C)c1[nH]n(-c2ccccc2F)c(=O)c1/C=N/c1cc(S(C)(=O)=O)ccc1O
InChIInChI=1S/C21H22FN3O4S/c1-21(2,3)19-14(20(27)25(24-19)17-8-6-5-7-15(17)22)12-23-16-11-13(30(4,28)29)9-10-18(16)26/h5-12,24,26H,1-4H3/b23-12+
InChIKeyCPZOGTHDCUHWEB-FSJBWODESA-N
XLogP3.46
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.46
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'}

Analyze 5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one
CID 170524805
methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate
CID 170524764
5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
CID 170525045
5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
CID 117123667
bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium
CID 170524914
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 170525172
2-(2-cyclohexylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 170525055
4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
CID 135635057
2-(2,4-dimethylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-3-oxo-1H-pyrazole-5-carbonitrile
CID 170525130
cobalt;[4-hydroxy-3-[(5-hydroxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylideneamino]phenyl]methanesulfinate;4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol
CID 170524770
N-(2-methylsulfonylphenyl)-1-(2,4,6-trifluorophenyl)methanimine
CID 54275662

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one (CID 170525007) is 5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one is CC(C)(C)c1[nH]n(-c2ccccc2F)c(=O)c1/C=N/c1cc(S(C)(=O)=O)ccc1O.
What is the InChIKey of 5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is CPZOGTHDCUHWEB-FSJBWODESA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-21(2,3)19-14(20(27)25(24-19)17-8-6-5-7-15(17)22)12-23-16-11-13(30(4,28)29)9-10-18(16)26/h5-12,24,26H,1-4H3/b23-12+.
What are the key properties of 5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one?
5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 431.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 170525007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).