1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea

C11H16F5N5O3S — CID 167834416

IUPAC1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea
SMILESCN(C)S(=O)(=O)CC(NC(=O)Nc1cn(C)nc1C(F)F)C(F)(F)F
InChIInChI=1S/C11H16F5N5O3S/c1-20(2)25(23,24)5-7(11(14,15)16)18-10(22)17-6-4-21(3)19-8(6)9(12)13/h4,7,9H,5H2,1-3H3,(H2,17,18,22)
InChIKeyWTURCFXFHZZZLR-UHFFFAOYSA-N
MW393.34 g/mol
LogP1.30
Rot. Bonds6

About 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea

1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea (PubChem CID 167834416) has the molecular formula C11H16F5N5O3S and a molecular weight of 393.34 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea
PubChem CID167834416
Molecular FormulaC11H16F5N5O3S
Molecular Weight393.34 g/mol
Exact Mass393.09
IUPAC Name1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea
SMILESCN(C)S(=O)(=O)CC(NC(=O)Nc1cn(C)nc1C(F)F)C(F)(F)F
InChIInChI=1S/C11H16F5N5O3S/c1-20(2)25(23,24)5-7(11(14,15)16)18-10(22)17-6-4-21(3)19-8(6)9(12)13/h4,7,9H,5H2,1-3H3,(H2,17,18,22)
InChIKeyWTURCFXFHZZZLR-UHFFFAOYSA-N
XLogP1.30
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea?
The IUPAC name of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea (CID 167834416) is 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea.
What is the SMILES notation for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea?
The canonical SMILES for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea is CN(C)S(=O)(=O)CC(NC(=O)Nc1cn(C)nc1C(F)F)C(F)(F)F.
What is the InChIKey of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea?
The InChIKey is WTURCFXFHZZZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F5N5O3S/c1-20(2)25(23,24)5-7(11(14,15)16)18-10(22)17-6-4-21(3)19-8(6)9(12)13/h4,7,9H,5H2,1-3H3,(H2,17,18,22).
What are the key properties of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea?
1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea has a molecular weight of 393.34 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea is sourced from PubChem (CID 167834416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).