4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide

C21H15F3N4O2S2 — CID 156568205

IUPAC4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide
SMILESNS(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C=O)cs3)c2C(F)(F)F)cc1
InChIInChI=1S/C21H15F3N4O2S2/c22-21(23,24)19-17(10-13-6-8-16(9-7-13)32(25)30)18(14-4-2-1-3-5-14)27-28(19)20-26-15(11-29)12-31-20/h1-9,11-12H,10,25H2
InChIKeyLGNRBYWPJBGGNE-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.40
Rot. Bonds6

About 4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide

4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide (PubChem CID 156568205) has the molecular formula C21H15F3N4O2S2 and a molecular weight of 476.51 g/mol. Its IUPAC name is 4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide.

Molecular Properties

Compound Name4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide
PubChem CID156568205
Molecular FormulaC21H15F3N4O2S2
Molecular Weight476.51 g/mol
Exact Mass476.06
IUPAC Name4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide
SMILESNS(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C=O)cs3)c2C(F)(F)F)cc1
InChIInChI=1S/C21H15F3N4O2S2/c22-21(23,24)19-17(10-13-6-8-16(9-7-13)32(25)30)18(14-4-2-1-3-5-14)27-28(19)20-26-15(11-29)12-31-20/h1-9,11-12H,10,25H2
InChIKeyLGNRBYWPJBGGNE-UHFFFAOYSA-N
XLogP4.40
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-Diphenyl-4-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 68329608
2-[3-(3-Phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461607
2-[5-(Cyclopropylmethyl)-3-(4-fluoro-3-hex-1-ynylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461658
2-[3,5-Diphenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461687
2-[3-(3,4-Difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461723
2-[5-Methyl-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461728
2-[5-Cyclopropyl-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461743
2-[5-Cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461752
2-[5-(Cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461775
2-[5-(Cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461785
2-[5-(Cyclopropylmethyl)-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461820
2-[5-(Cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461842

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide?
The IUPAC name of 4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide (CID 156568205) is 4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide.
What is the SMILES notation for 4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide?
The canonical SMILES for 4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide is NS(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C=O)cs3)c2C(F)(F)F)cc1.
What is the InChIKey of 4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide?
The InChIKey is LGNRBYWPJBGGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S2/c22-21(23,24)19-17(10-13-6-8-16(9-7-13)32(25)30)18(14-4-2-1-3-5-14)27-28(19)20-26-15(11-29)12-31-20/h1-9,11-12H,10,25H2.
What are the key properties of 4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide?
4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide has a molecular weight of 476.51 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide is sourced from PubChem (CID 156568205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).