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

C14H15F3N4O2 — CID 75454096

IUPAC1-(2-methoxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea
SMILESCOCCNC(=O)Nc1ccn(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H15F3N4O2/c1-23-8-6-18-13(22)19-12-5-7-21(20-12)11-4-2-3-10(9-11)14(15,16)17/h2-5,7,9H,6,8H2,1H3,(H2,18,19,20,22)
InChIKeyNGKXEVUCOYLOHL-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.66
Rot. Bonds5

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

1-(2-methoxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea (PubChem CID 75454096) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea
PubChem CID75454096
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name1-(2-methoxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea
SMILESCOCCNC(=O)Nc1ccn(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H15F3N4O2/c1-23-8-6-18-13(22)19-12-5-7-21(20-12)11-4-2-3-10(9-11)14(15,16)17/h2-5,7,9H,6,8H2,1H3,(H2,18,19,20,22)
InChIKeyNGKXEVUCOYLOHL-UHFFFAOYSA-N
XLogP2.66
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.66
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-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea (CID 75454096) is 1-(2-methoxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea is COCCNC(=O)Nc1ccn(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea?
The InChIKey is NGKXEVUCOYLOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c1-23-8-6-18-13(22)19-12-5-7-21(20-12)11-4-2-3-10(9-11)14(15,16)17/h2-5,7,9H,6,8H2,1H3,(H2,18,19,20,22).
What are the key properties of 1-(2-methoxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea?
1-(2-methoxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea has a molecular weight of 328.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea is sourced from PubChem (CID 75454096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).