2-[5-cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C21H15N5O4S2 — CID 121461752

IUPAC2-[5-cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1c(Cc2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)nn1-c1nc(C(=O)O)cs1
InChIInChI=1S/C21H15N5O4S2/c22-11-18-16(10-13-6-8-15(9-7-13)32(23,29)30)19(14-4-2-1-3-5-14)25-26(18)21-24-17(12-31-21)20(27)28/h1-9,12H,10H2,(H,27,28)(H2,23,29,30)
InChIKeyWIBGRSQIVXULMY-UHFFFAOYSA-N
MW465.52 g/mol
LogP2.80
Rot. Bonds6

About 2-[5-cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461752) has the molecular formula C21H15N5O4S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-[5-cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461752
Molecular FormulaC21H15N5O4S2
Molecular Weight465.52 g/mol
Exact Mass465.06
IUPAC Name2-[5-cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1c(Cc2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)nn1-c1nc(C(=O)O)cs1
InChIInChI=1S/C21H15N5O4S2/c22-11-18-16(10-13-6-8-15(9-7-13)32(23,29)30)19(14-4-2-1-3-5-14)25-26(18)21-24-17(12-31-21)20(27)28/h1-9,12H,10H2,(H,27,28)(H2,23,29,30)
InChIKeyWIBGRSQIVXULMY-UHFFFAOYSA-N
XLogP2.80
TPSA151.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461752) is 2-[5-cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is N#Cc1c(Cc2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)nn1-c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[5-cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WIBGRSQIVXULMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O4S2/c22-11-18-16(10-13-6-8-15(9-7-13)32(23,29)30)19(14-4-2-1-3-5-14)25-26(18)21-24-17(12-31-21)20(27)28/h1-9,12H,10H2,(H,27,28)(H2,23,29,30).
What are the key properties of 2-[5-cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 465.52 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).