1-(2-methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea

C15H17F3N4O2 — CID 48559874

IUPAC1-(2-methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea
SMILESCOCCNC(=O)NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H17F3N4O2/c1-24-9-7-19-14(23)20-10-11-2-4-12(5-3-11)22-8-6-13(21-22)15(16,17)18/h2-6,8H,7,9-10H2,1H3,(H2,19,20,23)
InChIKeyLADPAFBYKZKKKM-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.34
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea

1-(2-methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea (PubChem CID 48559874) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea
PubChem CID48559874
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name1-(2-methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea
SMILESCOCCNC(=O)NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H17F3N4O2/c1-24-9-7-19-14(23)20-10-11-2-4-12(5-3-11)22-8-6-13(21-22)15(16,17)18/h2-6,8H,7,9-10H2,1H3,(H2,19,20,23)
InChIKeyLADPAFBYKZKKKM-UHFFFAOYSA-N
XLogP2.34
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea (CID 48559874) is 1-(2-methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea is COCCNC(=O)NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea?
The InChIKey is LADPAFBYKZKKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-24-9-7-19-14(23)20-10-11-2-4-12(5-3-11)22-8-6-13(21-22)15(16,17)18/h2-6,8H,7,9-10H2,1H3,(H2,19,20,23).
What are the key properties of 1-(2-methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea?
1-(2-methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea has a molecular weight of 342.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea is sourced from PubChem (CID 48559874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).