1-butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea

C18H23F3N4O2S — CID 2809235

IUPAC1-butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea
SMILESCCCCNC(=O)Nc1ccccc1SCC(O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C18H23F3N4O2S/c1-2-3-9-22-17(27)23-14-6-4-5-7-15(14)28-12-13(26)11-25-10-8-16(24-25)18(19,20)21/h4-8,10,13,26H,2-3,9,11-12H2,1H3,(H2,22,23,27)
InChIKeyYDJXWNLCETWAGY-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.98
Rot. Bonds9

About 1-butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea

1-butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea (PubChem CID 2809235) has the molecular formula C18H23F3N4O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is 1-butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea
PubChem CID2809235
Molecular FormulaC18H23F3N4O2S
Molecular Weight416.47 g/mol
Exact Mass416.15
IUPAC Name1-butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea
SMILESCCCCNC(=O)Nc1ccccc1SCC(O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C18H23F3N4O2S/c1-2-3-9-22-17(27)23-14-6-4-5-7-15(14)28-12-13(26)11-25-10-8-16(24-25)18(19,20)21/h4-8,10,13,26H,2-3,9,11-12H2,1H3,(H2,22,23,27)
InChIKeyYDJXWNLCETWAGY-UHFFFAOYSA-N
XLogP3.98
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea?
The IUPAC name of 1-butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea (CID 2809235) is 1-butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea.
What is the SMILES notation for 1-butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea?
The canonical SMILES for 1-butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea is CCCCNC(=O)Nc1ccccc1SCC(O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea?
The InChIKey is YDJXWNLCETWAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2S/c1-2-3-9-22-17(27)23-14-6-4-5-7-15(14)28-12-13(26)11-25-10-8-16(24-25)18(19,20)21/h4-8,10,13,26H,2-3,9,11-12H2,1H3,(H2,22,23,27).
What are the key properties of 1-butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea?
1-butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea has a molecular weight of 416.47 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea is sourced from PubChem (CID 2809235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).