1-methyl-1-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

C13H15F3N4OS — CID 71992128

IUPAC1-methyl-1-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCN(CCc1cccs1)C(=O)Nc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C13H15F3N4OS/c1-19(5-4-11-3-2-6-22-11)12(21)18-10-7-17-20(8-10)9-13(14,15)16/h2-3,6-8H,4-5,9H2,1H3,(H,18,21)
InChIKeyXIJZPMCFYBFZQG-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.21
Rot. Bonds5

About 1-methyl-1-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

1-methyl-1-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (PubChem CID 71992128) has the molecular formula C13H15F3N4OS and a molecular weight of 332.35 g/mol. Its IUPAC name is 1-methyl-1-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-methyl-1-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
PubChem CID71992128
Molecular FormulaC13H15F3N4OS
Molecular Weight332.35 g/mol
Exact Mass332.09
IUPAC Name1-methyl-1-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCN(CCc1cccs1)C(=O)Nc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C13H15F3N4OS/c1-19(5-4-11-3-2-6-22-11)12(21)18-10-7-17-20(8-10)9-13(14,15)16/h2-3,6-8H,4-5,9H2,1H3,(H,18,21)
InChIKeyXIJZPMCFYBFZQG-UHFFFAOYSA-N
XLogP3.21
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-methyl-1-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (CID 71992128) is 1-methyl-1-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-methyl-1-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-methyl-1-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is CN(CCc1cccs1)C(=O)Nc1cnn(CC(F)(F)F)c1.
What is the InChIKey of 1-methyl-1-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The InChIKey is XIJZPMCFYBFZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4OS/c1-19(5-4-11-3-2-6-22-11)12(21)18-10-7-17-20(8-10)9-13(14,15)16/h2-3,6-8H,4-5,9H2,1H3,(H,18,21).
What are the key properties of 1-methyl-1-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
1-methyl-1-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea has a molecular weight of 332.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 71992128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).