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

C18H20F3N5OS2 — CID 24870268

IUPAC1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea
SMILESCSc1c(C#N)c(-c2cccs2)nn1CNC(=O)NC1CCCCC1C(F)(F)F
InChIInChI=1S/C18H20F3N5OS2/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/h4,7-8,12-13H,2-3,5-6,10H2,1H3,(H2,23,24,27)
InChIKeyXEQDSVBMJUXJBK-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.58
Rot. Bonds5

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

1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea (PubChem CID 24870268) has the molecular formula C18H20F3N5OS2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea
PubChem CID24870268
Molecular FormulaC18H20F3N5OS2
Molecular Weight443.52 g/mol
Exact Mass443.11
IUPAC Name1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea
SMILESCSc1c(C#N)c(-c2cccs2)nn1CNC(=O)NC1CCCCC1C(F)(F)F
InChIInChI=1S/C18H20F3N5OS2/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/h4,7-8,12-13H,2-3,5-6,10H2,1H3,(H2,23,24,27)
InChIKeyXEQDSVBMJUXJBK-UHFFFAOYSA-N
XLogP4.58
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea (CID 24870268) is 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]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)cyclohexyl]urea?
The InChIKey is XEQDSVBMJUXJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5OS2/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/h4,7-8,12-13H,2-3,5-6,10H2,1H3,(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)cyclohexyl]urea?
1-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 443.52 g/mol, XLogP of 4.58, 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)cyclohexyl]urea is sourced from PubChem (CID 24870268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).