1-(1-cyclohexa-2,5-dien-1-yl-6-ethoxypyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea

C20H19F3N4O2 — CID 70392695

IUPAC1-(1-cyclohexa-2,5-dien-1-yl-6-ethoxypyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCOc1cc(=NC(=O)Nc2cccc(C(F)(F)F)c2)cnn1C1C=CCC=C1
InChIInChI=1S/C20H19F3N4O2/c1-2-29-18-12-16(13-24-27(18)17-9-4-3-5-10-17)26-19(28)25-15-8-6-7-14(11-15)20(21,22)23/h4-13,17H,2-3H2,1H3,(H,25,28)
InChIKeyYXFGIKZTNDHBIJ-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.49
Rot. Bonds4

About 1-(1-cyclohexa-2,5-dien-1-yl-6-ethoxypyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea

1-(1-cyclohexa-2,5-dien-1-yl-6-ethoxypyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 70392695) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-(1-cyclohexa-2,5-dien-1-yl-6-ethoxypyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-cyclohexa-2,5-dien-1-yl-6-ethoxypyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID70392695
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name1-(1-cyclohexa-2,5-dien-1-yl-6-ethoxypyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCOc1cc(=NC(=O)Nc2cccc(C(F)(F)F)c2)cnn1C1C=CCC=C1
InChIInChI=1S/C20H19F3N4O2/c1-2-29-18-12-16(13-24-27(18)17-9-4-3-5-10-17)26-19(28)25-15-8-6-7-14(11-15)20(21,22)23/h4-13,17H,2-3H2,1H3,(H,25,28)
InChIKeyYXFGIKZTNDHBIJ-UHFFFAOYSA-N
XLogP4.49
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexa-2,5-dien-1-yl-6-ethoxypyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1-cyclohexa-2,5-dien-1-yl-6-ethoxypyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea (CID 70392695) is 1-(1-cyclohexa-2,5-dien-1-yl-6-ethoxypyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1-cyclohexa-2,5-dien-1-yl-6-ethoxypyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1-cyclohexa-2,5-dien-1-yl-6-ethoxypyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea is CCOc1cc(=NC(=O)Nc2cccc(C(F)(F)F)c2)cnn1C1C=CCC=C1.
What is the InChIKey of 1-(1-cyclohexa-2,5-dien-1-yl-6-ethoxypyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YXFGIKZTNDHBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-2-29-18-12-16(13-24-27(18)17-9-4-3-5-10-17)26-19(28)25-15-8-6-7-14(11-15)20(21,22)23/h4-13,17H,2-3H2,1H3,(H,25,28).
What are the key properties of 1-(1-cyclohexa-2,5-dien-1-yl-6-ethoxypyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea?
1-(1-cyclohexa-2,5-dien-1-yl-6-ethoxypyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 404.39 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexa-2,5-dien-1-yl-6-ethoxypyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70392695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).