3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide

C23H16F2N4OS — CID 72707791

IUPAC3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
SMILESO=C(NC(=S)Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H16F2N4OS/c24-16-8-6-15(7-9-16)21-20(14-29(28-21)19-4-2-1-3-5-19)22(30)27-23(31)26-18-12-10-17(25)11-13-18/h1-14H,(H2,26,27,30,31)
InChIKeyPRNSGUXODRTOMU-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.94
Rot. Bonds4

About 3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide

3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 72707791) has the molecular formula C23H16F2N4OS and a molecular weight of 434.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
PubChem CID72707791
Molecular FormulaC23H16F2N4OS
Molecular Weight434.47 g/mol
Exact Mass434.10
IUPAC Name3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
SMILESO=C(NC(=S)Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H16F2N4OS/c24-16-8-6-15(7-9-16)21-20(14-29(28-21)19-4-2-1-3-5-19)22(30)27-23(31)26-18-12-10-17(25)11-13-18/h1-14H,(H2,26,27,30,31)
InChIKeyPRNSGUXODRTOMU-UHFFFAOYSA-N
XLogP4.94
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-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 3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide (CID 72707791) is 3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide is O=C(NC(=S)Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is PRNSGUXODRTOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4OS/c24-16-8-6-15(7-9-16)21-20(14-29(28-21)19-4-2-1-3-5-19)22(30)27-23(31)26-18-12-10-17(25)11-13-18/h1-14H,(H2,26,27,30,31).
What are the key properties of 3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 434.47 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 72707791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).