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

C23H16ClFN4OS — CID 72707787

IUPAC3-(4-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
SMILESO=C(NC(=S)Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClFN4OS/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)
InChIKeyNYMCPPOTJXQMEJ-UHFFFAOYSA-N
MW450.93 g/mol
LogP5.46
Rot. Bonds4

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

3-(4-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 72707787) has the molecular formula C23H16ClFN4OS and a molecular weight of 450.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
PubChem CID72707787
Molecular FormulaC23H16ClFN4OS
Molecular Weight450.93 g/mol
Exact Mass450.07
IUPAC Name3-(4-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
SMILESO=C(NC(=S)Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClFN4OS/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)
InChIKeyNYMCPPOTJXQMEJ-UHFFFAOYSA-N
XLogP5.46
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.93
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide (CID 72707787) is 3-(4-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide is O=C(NC(=S)Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is NYMCPPOTJXQMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4OS/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-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
3-(4-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 450.93 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 72707787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).