5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide

C23H17ClF3N3OS — CID 155330578

IUPAC5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(NSc1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H17ClF3N3OS/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-30(28-21)22(31)29-32-19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2,(H,29,31)
InChIKeyISGQKNQZMYQLSS-UHFFFAOYSA-N
MW475.92 g/mol
LogP6.58
Rot. Bonds4

About 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide

5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 155330578) has the molecular formula C23H17ClF3N3OS and a molecular weight of 475.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID155330578
Molecular FormulaC23H17ClF3N3OS
Molecular Weight475.92 g/mol
Exact Mass475.07
IUPAC Name5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(NSc1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H17ClF3N3OS/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-30(28-21)22(31)29-32-19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2,(H,29,31)
InChIKeyISGQKNQZMYQLSS-UHFFFAOYSA-N
XLogP6.58
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.92
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide 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 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide (CID 155330578) is 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide is O=C(NSc1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is ISGQKNQZMYQLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3OS/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-30(28-21)22(31)29-32-19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2,(H,29,31).
What are the key properties of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 475.92 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 155330578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).