1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole

C23H19N3O5S — CID 11282341

IUPAC1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(COc3cccc([N+](=O)[O-])c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C23H19N3O5S/c1-32(29,30)22-12-10-19(11-13-22)25-23(17-6-3-2-4-7-17)14-18(24-25)16-31-21-9-5-8-20(15-21)26(27)28/h2-15H,16H2,1H3
InChIKeyJTASBVPEDOWYBH-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.43
Rot. Bonds7

About 1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole

1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole (PubChem CID 11282341) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole
PubChem CID11282341
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Name1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(COc3cccc([N+](=O)[O-])c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C23H19N3O5S/c1-32(29,30)22-12-10-19(11-13-22)25-23(17-6-3-2-4-7-17)14-18(24-25)16-31-21-9-5-8-20(15-21)26(27)28/h2-15H,16H2,1H3
InChIKeyJTASBVPEDOWYBH-UHFFFAOYSA-N
XLogP4.43
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole 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

3-(4-ethoxyphenyl)-1-(4-methanesulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole (15d)
CID 118855478
3-((3-fluoro-5-(4-methoxytetrahydro-2H-pyran-4-yl)phenoxy)methyl)-1-(4-(methylsulfonyl)phenyl)-5-phenyl-1H-pyrazole
CID 10459826
1-(4-Methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole
CID 11202736
3-[(3-ethoxy)phenoxymethyl]-1-(4-methanesulfonylphenyl)-5-phenyl-1H-pyrazole
CID 11213050
1-(4-methanesulfonylphenyl)-3-[(3,5-dimethoxy)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 11213438
1-(4-methanesulfonylphenyl)-3-[3-(4-morpholino)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 11213988
3-[(3-Fluoro-5-methoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
CID 11259519
1-(4-methanesulfonylphenyl)-3-[(3,4-dimethoxy)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 11374699
3-Fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile
CID 11430770
5-(4-Fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole
CID 23597556
5-[4-(3-Methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole
CID 68655987
1-[4-(methylsulfonyl)phenyl]-3-[3-(morpholino)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 139059214

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole?
The IUPAC name of 1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole (CID 11282341) is 1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole is CS(=O)(=O)c1ccc(-n2nc(COc3cccc([N+](=O)[O-])c3)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole?
The InChIKey is JTASBVPEDOWYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-32(29,30)22-12-10-19(11-13-22)25-23(17-6-3-2-4-7-17)14-18(24-25)16-31-21-9-5-8-20(15-21)26(27)28/h2-15H,16H2,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole?
1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole has a molecular weight of 449.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-3-[(3-nitrophenoxy)methyl]-5-phenylpyrazole is sourced from PubChem (CID 11282341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).