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

C26H19N3O2S — CID 44612019

IUPAC2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H19N3O2S/c1-17-23(20-10-6-3-7-11-20)28-29(26-27-22(16-32-26)25(30)31)24(17)21-14-12-19(13-15-21)18-8-4-2-5-9-18/h2-16H,1H3,(H,30,31)
InChIKeyFLXXNCPPAGYHQQ-UHFFFAOYSA-N
MW437.52 g/mol
LogP6.34
Rot. Bonds5

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

2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 44612019) has the molecular formula C26H19N3O2S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID44612019
Molecular FormulaC26H19N3O2S
Molecular Weight437.52 g/mol
Exact Mass437.12
IUPAC Name2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H19N3O2S/c1-17-23(20-10-6-3-7-11-20)28-29(26-27-22(16-32-26)25(30)31)24(17)21-14-12-19(13-15-21)18-8-4-2-5-9-18/h2-16H,1H3,(H,30,31)
InChIKeyFLXXNCPPAGYHQQ-UHFFFAOYSA-N
XLogP6.34
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59179271
2-[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59179254
2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179278
2-(4-hydroxy-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 44611631
2-(4-chloro-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 44611633
ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 67071978
2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179873
2-(3-methyl-5-phenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 158102003
2-[3-[4-(methoxymethyl)phenyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 44611642
2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 67071977
2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-[4-(methanesulfonamido)phenyl]-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-[4-(methoxymethyl)phenyl]-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[4-methyl-5-(4-methylsulfanylphenyl)-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[4-methyl-5-(4-methylsulfinylphenyl)-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[4-methyl-3-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 160746502
2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59179976

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 44612019) is 2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FLXXNCPPAGYHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O2S/c1-17-23(20-10-6-3-7-11-20)28-29(26-27-22(16-32-26)25(30)31)24(17)21-14-12-19(13-15-21)18-8-4-2-5-9-18/h2-16H,1H3,(H,30,31).
What are the key properties of 2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 437.52 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 44612019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).