5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

C11H7ClF3N3O — CID 589268

IUPAC5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
InChIInChI=1S/C11H7ClF3N3O/c12-9-8(16)5-17-18(10(9)19)7-3-1-2-6(4-7)11(13,14)15/h1-5H,16H2
InChIKeyJIEQNXJEEHWIDV-UHFFFAOYSA-N
MW289.64 g/mol
LogP2.49
Rot. Bonds1

About 5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 589268) has the molecular formula C11H7ClF3N3O and a molecular weight of 289.64 g/mol. Its IUPAC name is 5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID589268
Molecular FormulaC11H7ClF3N3O
Molecular Weight289.64 g/mol
Exact Mass289.02
IUPAC Name5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
InChIInChI=1S/C11H7ClF3N3O/c12-9-8(16)5-17-18(10(9)19)7-3-1-2-6(4-7)11(13,14)15/h1-5H,16H2
InChIKeyJIEQNXJEEHWIDV-UHFFFAOYSA-N
XLogP2.49
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.64
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (CID 589268) is 5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is Nc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl.
What is the InChIKey of 5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is JIEQNXJEEHWIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O/c12-9-8(16)5-17-18(10(9)19)7-3-1-2-6(4-7)11(13,14)15/h1-5H,16H2.
What are the key properties of 5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 289.64 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 589268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).