3-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide

C16H12FN3S — CID 71732863

IUPAC3-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide
SMILESNC(=S)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C16H12FN3S/c17-12-8-6-11(7-9-12)15-14(16(18)21)10-20(19-15)13-4-2-1-3-5-13/h1-10H,(H2,18,21)
InChIKeyWCTKBKJYZOYTDB-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.31
Rot. Bonds3

About 3-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide

3-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide (PubChem CID 71732863) has the molecular formula C16H12FN3S and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide
PubChem CID71732863
Molecular FormulaC16H12FN3S
Molecular Weight297.36 g/mol
Exact Mass297.07
IUPAC Name3-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide
SMILESNC(=S)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C16H12FN3S/c17-12-8-6-11(7-9-12)15-14(16(18)21)10-20(19-15)13-4-2-1-3-5-13/h1-10H,(H2,18,21)
InChIKeyWCTKBKJYZOYTDB-UHFFFAOYSA-N
XLogP3.31
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluorophenyl)-1-phenylpyrazole-4-carbothioamide?
The IUPAC name of 3-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide (CID 71732863) is 3-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide.
What is the SMILES notation for 3-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide?
The canonical SMILES for 3-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide is NC(=S)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide?
The InChIKey is WCTKBKJYZOYTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3S/c17-12-8-6-11(7-9-12)15-14(16(18)21)10-20(19-15)13-4-2-1-3-5-13/h1-10H,(H2,18,21).
What are the key properties of 3-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide?
3-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide has a molecular weight of 297.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide is sourced from PubChem (CID 71732863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).