4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid

C22H13ClF3N3O3S — CID 67225231

IUPAC4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C22H13ClF3N3O3S/c23-13-8-6-12(7-9-13)16-11-33-20(17(16)21(31)32)28-19(30)15-10-27-29(18(15)22(24,25)26)14-4-2-1-3-5-14/h1-11H,(H,28,30)(H,31,32)
InChIKeyKHAAHNOLWWFNQM-UHFFFAOYSA-N
MW491.88 g/mol
LogP6.22
Rot. Bonds5

About 4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 67225231) has the molecular formula C22H13ClF3N3O3S and a molecular weight of 491.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID67225231
Molecular FormulaC22H13ClF3N3O3S
Molecular Weight491.88 g/mol
Exact Mass491.03
IUPAC Name4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C22H13ClF3N3O3S/c23-13-8-6-12(7-9-13)16-11-33-20(17(16)21(31)32)28-19(30)15-10-27-29(18(15)22(24,25)26)14-4-2-1-3-5-14/h1-11H,(H,28,30)(H,31,32)
InChIKeyKHAAHNOLWWFNQM-UHFFFAOYSA-N
XLogP6.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.88
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze 4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid (CID 67225231) is 4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is KHAAHNOLWWFNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N3O3S/c23-13-8-6-12(7-9-13)16-11-33-20(17(16)21(31)32)28-19(30)15-10-27-29(18(15)22(24,25)26)14-4-2-1-3-5-14/h1-11H,(H,28,30)(H,31,32).
What are the key properties of 4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 491.88 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 67225231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).