4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one

C9H11ClF3N3O2 — CID 114093724

IUPAC4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
SMILESCCn1ncc(NCC(O)C(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C9H11ClF3N3O2/c1-2-16-8(18)7(10)5(3-15-16)14-4-6(17)9(11,12)13/h3,6,14,17H,2,4H2,1H3
InChIKeyWTGXOLMMTLWHTO-UHFFFAOYSA-N
MW285.65 g/mol
LogP1.25
Rot. Bonds4

About 4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one

4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one (PubChem CID 114093724) has the molecular formula C9H11ClF3N3O2 and a molecular weight of 285.65 g/mol. Its IUPAC name is 4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
PubChem CID114093724
Molecular FormulaC9H11ClF3N3O2
Molecular Weight285.65 g/mol
Exact Mass285.05
IUPAC Name4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
SMILESCCn1ncc(NCC(O)C(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C9H11ClF3N3O2/c1-2-16-8(18)7(10)5(3-15-16)14-4-6(17)9(11,12)13/h3,6,14,17H,2,4H2,1H3
InChIKeyWTGXOLMMTLWHTO-UHFFFAOYSA-N
XLogP1.25
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.65
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 113222234
5-[(3-amino-2,2-difluoropropyl)amino]-4-chloro-2-ethylpyridazin-3-one
CID 114447360
3-[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]-2,2-dimethylpropanamide
CID 114167431
4-chloro-2-ethyl-5-(2-pyrrolidin-1-ylpropylamino)pyridazin-3-one
CID 114440604
5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445574
4-chloro-2-ethyl-5-(3-methylbutylamino)pyridazin-3-one
CID 114432236
4-chloro-2-[2-(dimethylamino)ethyl]-5-(2-hydroxybutylamino)pyridazin-3-one
CID 114442752
4-chloro-2-ethyl-5-(1-hydroxypropan-2-ylamino)pyridazin-3-one
CID 114433216
4-chloro-2-ethyl-5-(5-methylhexylamino)pyridazin-3-one
CID 114440676
4-chloro-5-(2-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442020
4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114447244
2-butyl-4-chloro-5-[(3-ethyl-2-hydroxypentyl)amino]pyridazin-3-one
CID 106287447

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one (CID 114093724) is 4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one is CCn1ncc(NCC(O)C(F)(F)F)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one?
The InChIKey is WTGXOLMMTLWHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O2/c1-2-16-8(18)7(10)5(3-15-16)14-4-6(17)9(11,12)13/h3,6,14,17H,2,4H2,1H3.
What are the key properties of 4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one?
4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one has a molecular weight of 285.65 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one is sourced from PubChem (CID 114093724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).