2-[4-[1-(4-methylsulfinylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea

C20H19F3N4O3S — CID 21091046

IUPAC2-[4-[1-(4-methylsulfinylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea
SMILESCS(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OCCNC(N)=O)cc2)cc1
InChIInChI=1S/C20H19F3N4O3S/c1-31(29)16-8-4-14(5-9-16)27-17(12-18(26-27)20(21,22)23)13-2-6-15(7-3-13)30-11-10-25-19(24)28/h2-9,12H,10-11H2,1H3,(H3,24,25,28)
InChIKeyJAGLVSVMCFKTAQ-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.34
Rot. Bonds7

About 2-[4-[1-(4-methylsulfinylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea

2-[4-[1-(4-methylsulfinylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea (PubChem CID 21091046) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 2-[4-[1-(4-methylsulfinylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea.

Molecular Properties

Compound Name2-[4-[1-(4-methylsulfinylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea
PubChem CID21091046
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name2-[4-[1-(4-methylsulfinylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea
SMILESCS(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OCCNC(N)=O)cc2)cc1
InChIInChI=1S/C20H19F3N4O3S/c1-31(29)16-8-4-14(5-9-16)27-17(12-18(26-27)20(21,22)23)13-2-6-15(7-3-13)30-11-10-25-19(24)28/h2-9,12H,10-11H2,1H3,(H3,24,25,28)
InChIKeyJAGLVSVMCFKTAQ-UHFFFAOYSA-N
XLogP3.34
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
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 2-[4-[1-(4-methylsulfinylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea?
The IUPAC name of 2-[4-[1-(4-methylsulfinylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea (CID 21091046) is 2-[4-[1-(4-methylsulfinylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea.
What is the SMILES notation for 2-[4-[1-(4-methylsulfinylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea?
The canonical SMILES for 2-[4-[1-(4-methylsulfinylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea is CS(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OCCNC(N)=O)cc2)cc1.
What is the InChIKey of 2-[4-[1-(4-methylsulfinylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea?
The InChIKey is JAGLVSVMCFKTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c1-31(29)16-8-4-14(5-9-16)27-17(12-18(26-27)20(21,22)23)13-2-6-15(7-3-13)30-11-10-25-19(24)28/h2-9,12H,10-11H2,1H3,(H3,24,25,28).
What are the key properties of 2-[4-[1-(4-methylsulfinylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea?
2-[4-[1-(4-methylsulfinylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea has a molecular weight of 452.46 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methylsulfinylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea is sourced from PubChem (CID 21091046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).