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

C24H19FN4O2S — CID 72707790

IUPAC3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H19FN4O2S/c1-31-20-13-11-18(12-14-20)26-24(32)27-23(30)21-15-29(19-5-3-2-4-6-19)28-22(21)16-7-9-17(25)10-8-16/h2-15H,1H3,(H2,26,27,30,32)
InChIKeyOQEFZDKDXVHSRX-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.81
Rot. Bonds5

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

3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 72707790) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
PubChem CID72707790
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC Name3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H19FN4O2S/c1-31-20-13-11-18(12-14-20)26-24(32)27-23(30)21-15-29(19-5-3-2-4-6-19)28-22(21)16-7-9-17(25)10-8-16/h2-15H,1H3,(H2,26,27,30,32)
InChIKeyOQEFZDKDXVHSRX-UHFFFAOYSA-N
XLogP4.81
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide (CID 72707790) is 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide is COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is OQEFZDKDXVHSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-31-20-13-11-18(12-14-20)26-24(32)27-23(30)21-15-29(19-5-3-2-4-6-19)28-22(21)16-7-9-17(25)10-8-16/h2-15H,1H3,(H2,26,27,30,32).
What are the key properties of 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 72707790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).