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

C21H22N4O4S — CID 4868581

IUPAC5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H22N4O4S/c1-16-20(21(26)25(23-16)18-7-3-2-4-8-18)15-22-17-6-5-9-19(14-17)30(27,28)24-10-12-29-13-11-24/h2-9,14-15,23H,10-13H2,1H3/b22-15+
InChIKeyAWUDQUVRWITMBH-PXLXIMEGSA-N
MW426.50 g/mol
LogP2.25
Rot. Bonds5

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

5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 4868581) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID4868581
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H22N4O4S/c1-16-20(21(26)25(23-16)18-7-3-2-4-8-18)15-22-17-6-5-9-19(14-17)30(27,28)24-10-12-29-13-11-24/h2-9,14-15,23H,10-13H2,1H3/b22-15+
InChIKeyAWUDQUVRWITMBH-PXLXIMEGSA-N
XLogP2.25
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
4-(dibenzofuran-3-yliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3267631
4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135939499
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
N-(4-morpholin-4-ylsulfonylphenyl)-1-phenylmethanimine
CID 968608
6-hydroxy-5-[(4-morpholin-4-ylsulfonylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2878941
4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351
N-(4-morpholin-4-ylsulfonylphenyl)-1-[3-[(4-morpholin-4-ylsulfonylphenyl)iminomethyl]phenyl]methanimine
CID 4105745
4-[3-(3-morpholin-4-ylsulfonylphenyl)sulfonylphenyl]sulfonylmorpholine
CID 2054799
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one (CID 4868581) is 5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is AWUDQUVRWITMBH-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-16-20(21(26)25(23-16)18-7-3-2-4-8-18)15-22-17-6-5-9-19(14-17)30(27,28)24-10-12-29-13-11-24/h2-9,14-15,23H,10-13H2,1H3/b22-15+.
What are the key properties of 5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 426.50 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 4868581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).