5-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide

C16H12FN3S — CID 90184500

IUPAC5-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide
SMILESNC(=S)c1cnn(-c2ccccc2)c1-c1ccc(F)cc1
InChIInChI=1S/C16H12FN3S/c17-12-8-6-11(7-9-12)15-14(16(18)21)10-19-20(15)13-4-2-1-3-5-13/h1-10H,(H2,18,21)
InChIKeyCAWKERZQAUWLPY-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.31
Rot. Bonds3

About 5-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide

5-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide (PubChem CID 90184500) has the molecular formula C16H12FN3S and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide
PubChem CID90184500
Molecular FormulaC16H12FN3S
Molecular Weight297.36 g/mol
Exact Mass297.07
IUPAC Name5-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide
SMILESNC(=S)c1cnn(-c2ccccc2)c1-c1ccc(F)cc1
InChIInChI=1S/C16H12FN3S/c17-12-8-6-11(7-9-12)15-14(16(18)21)10-19-20(15)13-4-2-1-3-5-13/h1-10H,(H2,18,21)
InChIKeyCAWKERZQAUWLPY-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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Related Compounds

1-phenyl-5-pyridin-4-ylpyrazole-4-carboxylic acid
CID 20855127
4-carbamoyl-5-(4-fluorophenyl)pyrazole-1-carboxylic acid
CID 153322349
1-(3-fluorophenyl)-5-methylpyrazole-4-carbothioamide
CID 82528370
ethane;5-[(4-fluorobenzoyl)amino]-1-phenylpyrazole-4-carboxamide
CID 143258587
5-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86721229
5-amino-1-(4-phenylphenyl)pyrazole-4-carboxamide
CID 97036087
5-(4-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrazole-4-carboxylic acid
CID 59324710
5-fluoro-1-(4-fluorophenyl)pyrazole-4-carboxylic acid
CID 115034303
2-phenylpyrazole-3-carbothioamide
CID 83387115
1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one
CID 114244058
[1-(4-methylphenyl)-5-phenylpyrazol-4-yl]methanamine
CID 61367384
N,N-diethyl-5-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1-phenylpyrazole-4-carboxamide
CID 108778539

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide?
The IUPAC name of 5-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide (CID 90184500) is 5-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide is NC(=S)c1cnn(-c2ccccc2)c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide?
The InChIKey is CAWKERZQAUWLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3S/c17-12-8-6-11(7-9-12)15-14(16(18)21)10-19-20(15)13-4-2-1-3-5-13/h1-10H,(H2,18,21).
What are the key properties of 5-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide?
5-(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 5-(4-fluorophenyl)-1-phenylpyrazole-4-carbothioamide is sourced from PubChem (CID 90184500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).