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

C17H15F3N4OS — CID 121140070

IUPAC1-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCn1ccc(-c2cccs2)n1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H15F3N4OS/c18-17(19,20)12-4-1-2-5-13(12)22-16(25)21-8-10-24-9-7-14(23-24)15-6-3-11-26-15/h1-7,9,11H,8,10H2,(H2,21,22,25)
InChIKeyXJOTWYWFNYHHMJ-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.45
Rot. Bonds5

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

1-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 121140070) has the molecular formula C17H15F3N4OS and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID121140070
Molecular FormulaC17H15F3N4OS
Molecular Weight380.40 g/mol
Exact Mass380.09
IUPAC Name1-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCn1ccc(-c2cccs2)n1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H15F3N4OS/c18-17(19,20)12-4-1-2-5-13(12)22-16(25)21-8-10-24-9-7-14(23-24)15-6-3-11-26-15/h1-7,9,11H,8,10H2,(H2,21,22,25)
InChIKeyXJOTWYWFNYHHMJ-UHFFFAOYSA-N
XLogP4.45
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 121140070) is 1-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCCn1ccc(-c2cccs2)n1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is XJOTWYWFNYHHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4OS/c18-17(19,20)12-4-1-2-5-13(12)22-16(25)21-8-10-24-9-7-14(23-24)15-6-3-11-26-15/h1-7,9,11H,8,10H2,(H2,21,22,25).
What are the key properties of 1-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 380.40 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121140070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).