1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

C18H14F3N5OS2 — CID 2819179

About 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 2819179) has the molecular formula C18H14F3N5OS2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 2819179
• Molecular Formula: C18H14F3N5OS2
• Molecular Weight: 437.47 g/mol
• Exact Mass: 437.06
• IUPAC Name: 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: CSc1c(C#N)c(-c2cccs2)nn1CNC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H14F3N5OS2/c1-28-16-11(9-22)15(14-7-4-8-29-14)25-26(16)10-23-17(27)24-13-6-3-2-5-12(13)18(19,20)21/h2-8H,10H2,1H3,(H2,23,24,27)
• InChIKey: MYOMUPFKDPQJRB-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 82.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.47
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 2819179) is 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is CSc1c(C#N)c(-c2cccs2)nn1CNC(=O)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is MYOMUPFKDPQJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5OS2/c1-28-16-11(9-22)15(14-7-4-8-29-14)25-26(16)10-23-17(27)24-13-6-3-2-5-12(13)18(19,20)21/h2-8H,10H2,1H3,(H2,23,24,27).

What are the key properties of 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?

1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 437.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2819179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).