1-(4-fluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea

C17H17FN4OS — CID 121169883

IUPAC1-(4-fluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea
SMILESCc1cc(-c2cccs2)nn1CCNC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H17FN4OS/c1-12-11-15(16-3-2-10-24-16)21-22(12)9-8-19-17(23)20-14-6-4-13(18)5-7-14/h2-7,10-11H,8-9H2,1H3,(H2,19,20,23)
InChIKeyWMMMDJSVEYLBRD-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.88
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea

1-(4-fluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea (PubChem CID 121169883) has the molecular formula C17H17FN4OS and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea
PubChem CID121169883
Molecular FormulaC17H17FN4OS
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC Name1-(4-fluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea
SMILESCc1cc(-c2cccs2)nn1CCNC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H17FN4OS/c1-12-11-15(16-3-2-10-24-16)21-22(12)9-8-19-17(23)20-14-6-4-13(18)5-7-14/h2-7,10-11H,8-9H2,1H3,(H2,19,20,23)
InChIKeyWMMMDJSVEYLBRD-UHFFFAOYSA-N
XLogP3.88
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea (CID 121169883) is 1-(4-fluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea is Cc1cc(-c2cccs2)nn1CCNC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea?
The InChIKey is WMMMDJSVEYLBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS/c1-12-11-15(16-3-2-10-24-16)21-22(12)9-8-19-17(23)20-14-6-4-13(18)5-7-14/h2-7,10-11H,8-9H2,1H3,(H2,19,20,23).
What are the key properties of 1-(4-fluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea?
1-(4-fluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea has a molecular weight of 344.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea is sourced from PubChem (CID 121169883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).