2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

C21H14ClF3N4O4 — CID 158971239

IUPAC2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESO=c1cc(O)cnn1-c1ccc(Cl)cc1.O=c1cc(O)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H7F3N2O2.C10H7ClN2O2/c12-11(13,14)7-2-1-3-8(4-7)16-10(18)5-9(17)6-15-16;11-7-1-3-8(4-2-7)13-10(15)5-9(14)6-12-13/h1-6,17H;1-6,14H
InChIKeyJNVQMRICBOQJQS-UHFFFAOYSA-N
MW478.81 g/mol
LogP3.55
Rot. Bonds2

About 2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 158971239) has the molecular formula C21H14ClF3N4O4 and a molecular weight of 478.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID158971239
Molecular FormulaC21H14ClF3N4O4
Molecular Weight478.81 g/mol
Exact Mass478.07
IUPAC Name2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESO=c1cc(O)cnn1-c1ccc(Cl)cc1.O=c1cc(O)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H7F3N2O2.C10H7ClN2O2/c12-11(13,14)7-2-1-3-8(4-7)16-10(18)5-9(17)6-15-16;11-7-1-3-8(4-2-7)13-10(15)5-9(14)6-12-13/h1-6,17H;1-6,14H
InChIKeyJNVQMRICBOQJQS-UHFFFAOYSA-N
XLogP3.55
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.81
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (CID 158971239) is 2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is O=c1cc(O)cnn1-c1ccc(Cl)cc1.O=c1cc(O)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is JNVQMRICBOQJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2.C10H7ClN2O2/c12-11(13,14)7-2-1-3-8(4-7)16-10(18)5-9(17)6-15-16;11-7-1-3-8(4-2-7)13-10(15)5-9(14)6-12-13/h1-6,17H;1-6,14H.
What are the key properties of 2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 478.81 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 158971239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).