(E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid

C22H17N3O2S — CID 59179264

IUPAC(E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCc1c(-c2ccccc2)nn(-c2nc(/C=C/C(=O)O)cs2)c1-c1ccccc1
InChIInChI=1S/C22H17N3O2S/c1-15-20(16-8-4-2-5-9-16)24-25(21(15)17-10-6-3-7-11-17)22-23-18(14-28-22)12-13-19(26)27/h2-14H,1H3,(H,26,27)/b13-12+
InChIKeyAADUQEJYBCZCAP-OUKQBFOZSA-N
MW387.46 g/mol
LogP5.07
Rot. Bonds5

About (E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid

(E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 59179264) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is (E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID59179264
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name(E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCc1c(-c2ccccc2)nn(-c2nc(/C=C/C(=O)O)cs2)c1-c1ccccc1
InChIInChI=1S/C22H17N3O2S/c1-15-20(16-8-4-2-5-9-16)24-25(21(15)17-10-6-3-7-11-17)22-23-18(14-28-22)12-13-19(26)27/h2-14H,1H3,(H,26,27)/b13-12+
InChIKeyAADUQEJYBCZCAP-OUKQBFOZSA-N
XLogP5.07
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid 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

2-(3-phenyl-4H-indeno[2,1-d]pyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179305
2-(6-Methyl-3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 68258993
2-(3-Phenyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 1498318
2-[3-(3-Fluorophenyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 44611364
2-(4-Chloro-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 44611633
2-(4-Fluoro-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 44611763
2-[5-(3-Fluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 44611764
2-(4-Methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 46220498
2-(3-Phenyl-1h-indazol-1-yl)thiazole-4-carboxylic acid
CID 46220500
5-Methyl-2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179219
2-(4-Methyl-3-phenyl-5-thiophen-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179256
2-(4-Amino-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179260

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid (CID 59179264) is (E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid is Cc1c(-c2ccccc2)nn(-c2nc(/C=C/C(=O)O)cs2)c1-c1ccccc1.
What is the InChIKey of (E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is AADUQEJYBCZCAP-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H17N3O2S/c1-15-20(16-8-4-2-5-9-16)24-25(21(15)17-10-6-3-7-11-17)22-23-18(14-28-22)12-13-19(26)27/h2-14H,1H3,(H,26,27)/b13-12+.
What are the key properties of (E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid?
(E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 387.46 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 59179264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).