4-[1-(ethylideneamino)oxypropan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C10H13F3N4O2 — CID 175401778

IUPAC4-[1-(ethylideneamino)oxypropan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC=NOCC(C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O2/c1-3-15-19-5-6(2)16-7-4-14-17-9(18)8(7)10(11,12)13/h3-4,6H,5H2,1-2H3,(H2,16,17,18)
InChIKeyHVDCYCYRHZWJQY-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.61
Rot. Bonds5

About 4-[1-(ethylideneamino)oxypropan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[1-(ethylideneamino)oxypropan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 175401778) has the molecular formula C10H13F3N4O2 and a molecular weight of 278.23 g/mol. Its IUPAC name is 4-[1-(ethylideneamino)oxypropan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[1-(ethylideneamino)oxypropan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID175401778
Molecular FormulaC10H13F3N4O2
Molecular Weight278.23 g/mol
Exact Mass278.10
IUPAC Name4-[1-(ethylideneamino)oxypropan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC=NOCC(C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O2/c1-3-15-19-5-6(2)16-7-4-14-17-9(18)8(7)10(11,12)13/h3-4,6H,5H2,1-2H3,(H2,16,17,18)
InChIKeyHVDCYCYRHZWJQY-UHFFFAOYSA-N
XLogP1.61
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(ethylideneamino)oxypropan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[1-(ethylideneamino)oxypropan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 175401778) is 4-[1-(ethylideneamino)oxypropan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[1-(ethylideneamino)oxypropan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[1-(ethylideneamino)oxypropan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC=NOCC(C)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[1-(ethylideneamino)oxypropan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is HVDCYCYRHZWJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O2/c1-3-15-19-5-6(2)16-7-4-14-17-9(18)8(7)10(11,12)13/h3-4,6H,5H2,1-2H3,(H2,16,17,18).
What are the key properties of 4-[1-(ethylideneamino)oxypropan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[1-(ethylideneamino)oxypropan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 278.23 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(ethylideneamino)oxypropan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 175401778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).