1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]-methylsulfamoyl]phenyl]-3-phenylurea

C23H20FN5O3S — CID 70194765

IUPAC1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]-methylsulfamoyl]phenyl]-3-phenylurea
SMILESCN(c1cnn(-c2ccc(F)cc2)c1)S(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C23H20FN5O3S/c1-28(21-15-25-29(16-21)20-11-7-17(24)8-12-20)33(31,32)22-13-9-19(10-14-22)27-23(30)26-18-5-3-2-4-6-18/h2-16H,1H3,(H2,26,27,30)
InChIKeyONTXQIITUTYHJQ-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.48
Rot. Bonds6

About 1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]-methylsulfamoyl]phenyl]-3-phenylurea

1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]-methylsulfamoyl]phenyl]-3-phenylurea (PubChem CID 70194765) has the molecular formula C23H20FN5O3S and a molecular weight of 465.51 g/mol. Its IUPAC name is 1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]-methylsulfamoyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]-methylsulfamoyl]phenyl]-3-phenylurea
PubChem CID70194765
Molecular FormulaC23H20FN5O3S
Molecular Weight465.51 g/mol
Exact Mass465.13
IUPAC Name1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]-methylsulfamoyl]phenyl]-3-phenylurea
SMILESCN(c1cnn(-c2ccc(F)cc2)c1)S(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C23H20FN5O3S/c1-28(21-15-25-29(16-21)20-11-7-17(24)8-12-20)33(31,32)22-13-9-19(10-14-22)27-23(30)26-18-5-3-2-4-6-18/h2-16H,1H3,(H2,26,27,30)
InChIKeyONTXQIITUTYHJQ-UHFFFAOYSA-N
XLogP4.48
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]-methylsulfamoyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]-methylsulfamoyl]phenyl]-3-phenylurea (CID 70194765) is 1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]-methylsulfamoyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]-methylsulfamoyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]-methylsulfamoyl]phenyl]-3-phenylurea is CN(c1cnn(-c2ccc(F)cc2)c1)S(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]-methylsulfamoyl]phenyl]-3-phenylurea?
The InChIKey is ONTXQIITUTYHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S/c1-28(21-15-25-29(16-21)20-11-7-17(24)8-12-20)33(31,32)22-13-9-19(10-14-22)27-23(30)26-18-5-3-2-4-6-18/h2-16H,1H3,(H2,26,27,30).
What are the key properties of 1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]-methylsulfamoyl]phenyl]-3-phenylurea?
1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]-methylsulfamoyl]phenyl]-3-phenylurea has a molecular weight of 465.51 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]-methylsulfamoyl]phenyl]-3-phenylurea is sourced from PubChem (CID 70194765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).