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

C18H17F3N4OS — CID 121169903

IUPAC1-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(-c2cccs2)nn1CCNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4OS/c1-12-10-15(16-6-3-9-27-16)24-25(12)8-7-22-17(26)23-14-5-2-4-13(11-14)18(19,20)21/h2-6,9-11H,7-8H2,1H3,(H2,22,23,26)
InChIKeyQVTWJGIGDJOQMP-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.76
Rot. Bonds5

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

1-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 121169903) has the molecular formula C18H17F3N4OS and a molecular weight of 394.42 g/mol. Its IUPAC name is 1-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID121169903
Molecular FormulaC18H17F3N4OS
Molecular Weight394.42 g/mol
Exact Mass394.11
IUPAC Name1-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(-c2cccs2)nn1CCNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4OS/c1-12-10-15(16-6-3-9-27-16)24-25(12)8-7-22-17(26)23-14-5-2-4-13(11-14)18(19,20)21/h2-6,9-11H,7-8H2,1H3,(H2,22,23,26)
InChIKeyQVTWJGIGDJOQMP-UHFFFAOYSA-N
XLogP4.76
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 121169903) is 1-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cc(-c2cccs2)nn1CCNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QVTWJGIGDJOQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS/c1-12-10-15(16-6-3-9-27-16)24-25(12)8-7-22-17(26)23-14-5-2-4-13(11-14)18(19,20)21/h2-6,9-11H,7-8H2,1H3,(H2,22,23,26).
What are the key properties of 1-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 394.42 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121169903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).