2-amino-6-[4-[2-(aziridin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridazin-3-one

C15H15F3N4O2 — CID 89431591

IUPAC2-amino-6-[4-[2-(aziridin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESNn1nc(-c2ccc(OCCN3CC3)c(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)11-9-10(12-2-4-14(23)22(19)20-12)1-3-13(11)24-8-7-21-5-6-21/h1-4,9H,5-8,19H2
InChIKeyNTEKEGSYYADFSM-UHFFFAOYSA-N
MW340.31 g/mol
LogP1.34
Rot. Bonds5

About 2-amino-6-[4-[2-(aziridin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridazin-3-one

2-amino-6-[4-[2-(aziridin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 89431591) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 2-amino-6-[4-[2-(aziridin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name2-amino-6-[4-[2-(aziridin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID89431591
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name2-amino-6-[4-[2-(aziridin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESNn1nc(-c2ccc(OCCN3CC3)c(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)11-9-10(12-2-4-14(23)22(19)20-12)1-3-13(11)24-8-7-21-5-6-21/h1-4,9H,5-8,19H2
InChIKeyNTEKEGSYYADFSM-UHFFFAOYSA-N
XLogP1.34
TPSA73.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[4-[2-(aziridin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 2-amino-6-[4-[2-(aziridin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridazin-3-one (CID 89431591) is 2-amino-6-[4-[2-(aziridin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 2-amino-6-[4-[2-(aziridin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 2-amino-6-[4-[2-(aziridin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridazin-3-one is Nn1nc(-c2ccc(OCCN3CC3)c(C(F)(F)F)c2)ccc1=O.
What is the InChIKey of 2-amino-6-[4-[2-(aziridin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is NTEKEGSYYADFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c16-15(17,18)11-9-10(12-2-4-14(23)22(19)20-12)1-3-13(11)24-8-7-21-5-6-21/h1-4,9H,5-8,19H2.
What are the key properties of 2-amino-6-[4-[2-(aziridin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridazin-3-one?
2-amino-6-[4-[2-(aziridin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 340.31 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[4-[2-(aziridin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 89431591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).