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

C8H9ClF3N3O2 — CID 113222234

IUPAC4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
SMILESCn1ncc(NCC(O)C(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C8H9ClF3N3O2/c1-15-7(17)6(9)4(2-14-15)13-3-5(16)8(10,11)12/h2,5,13,16H,3H2,1H3
InChIKeyUXGLYVLSNDCFGN-UHFFFAOYSA-N
MW271.63 g/mol
LogP0.77
Rot. Bonds3

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

4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one (PubChem CID 113222234) has the molecular formula C8H9ClF3N3O2 and a molecular weight of 271.63 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
PubChem CID113222234
Molecular FormulaC8H9ClF3N3O2
Molecular Weight271.63 g/mol
Exact Mass271.03
IUPAC Name4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
SMILESCn1ncc(NCC(O)C(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C8H9ClF3N3O2/c1-15-7(17)6(9)4(2-14-15)13-3-5(16)8(10,11)12/h2,5,13,16H,3H2,1H3
InChIKeyUXGLYVLSNDCFGN-UHFFFAOYSA-N
XLogP0.77
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.63
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one (CID 113222234) is 4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one is Cn1ncc(NCC(O)C(F)(F)F)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one?
The InChIKey is UXGLYVLSNDCFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O2/c1-15-7(17)6(9)4(2-14-15)13-3-5(16)8(10,11)12/h2,5,13,16H,3H2,1H3.
What are the key properties of 4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one?
4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one has a molecular weight of 271.63 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one is sourced from PubChem (CID 113222234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).