4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H16ClF3N4O2 — CID 114447244

IUPAC4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(O)CNCCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H16ClF3N4O2/c1-7(20)4-16-2-3-17-8-5-18-19(6-11(13,14)15)10(21)9(8)12/h5,7,16-17,20H,2-4,6H2,1H3
InChIKeyHXZMDABRQFOUDP-UHFFFAOYSA-N
MW328.72 g/mol
LogP0.84
Rot. Bonds7

About 4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114447244) has the molecular formula C11H16ClF3N4O2 and a molecular weight of 328.72 g/mol. Its IUPAC name is 4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114447244
Molecular FormulaC11H16ClF3N4O2
Molecular Weight328.72 g/mol
Exact Mass328.09
IUPAC Name4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(O)CNCCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H16ClF3N4O2/c1-7(20)4-16-2-3-17-8-5-18-19(6-11(13,14)15)10(21)9(8)12/h5,7,16-17,20H,2-4,6H2,1H3
InChIKeyHXZMDABRQFOUDP-UHFFFAOYSA-N
XLogP0.84
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.72
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114447244) is 4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(O)CNCCNc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is HXZMDABRQFOUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3N4O2/c1-7(20)4-16-2-3-17-8-5-18-19(6-11(13,14)15)10(21)9(8)12/h5,7,16-17,20H,2-4,6H2,1H3.
What are the key properties of 4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 328.72 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114447244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).