4-[(E)-morpholin-4-yliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C9H11F3N4O2 — CID 135439679

IUPAC4-[(E)-morpholin-4-yliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/C=N/N1CCOCC1
InChIInChI=1S/C9H11F3N4O2/c10-9(11,12)7-6(8(17)15-14-7)5-13-16-1-3-18-4-2-16/h5H,1-4H2,(H2,14,15,17)/b13-5+
InChIKeyYMOZQYUYQCAMID-WLRTZDKTSA-N
MW264.21 g/mol
LogP0.39
Rot. Bonds2

About 4-[(E)-morpholin-4-yliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-[(E)-morpholin-4-yliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 135439679) has the molecular formula C9H11F3N4O2 and a molecular weight of 264.21 g/mol. Its IUPAC name is 4-[(E)-morpholin-4-yliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-morpholin-4-yliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID135439679
Molecular FormulaC9H11F3N4O2
Molecular Weight264.21 g/mol
Exact Mass264.08
IUPAC Name4-[(E)-morpholin-4-yliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/C=N/N1CCOCC1
InChIInChI=1S/C9H11F3N4O2/c10-9(11,12)7-6(8(17)15-14-7)5-13-16-1-3-18-4-2-16/h5H,1-4H2,(H2,14,15,17)/b13-5+
InChIKeyYMOZQYUYQCAMID-WLRTZDKTSA-N
XLogP0.39
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-morpholin-4-yliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(E)-morpholin-4-yliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 135439679) is 4-[(E)-morpholin-4-yliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(E)-morpholin-4-yliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(E)-morpholin-4-yliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1/C=N/N1CCOCC1.
What is the InChIKey of 4-[(E)-morpholin-4-yliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is YMOZQYUYQCAMID-WLRTZDKTSA-N. The full InChI is InChI=1S/C9H11F3N4O2/c10-9(11,12)7-6(8(17)15-14-7)5-13-16-1-3-18-4-2-16/h5H,1-4H2,(H2,14,15,17)/b13-5+.
What are the key properties of 4-[(E)-morpholin-4-yliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(E)-morpholin-4-yliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 264.21 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-morpholin-4-yliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 135439679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).