4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C21H19ClF3N5O2 — CID 52848139

IUPAC4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cc3cccc(O)c3)CC2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H19ClF3N5O2/c22-19-17(29-8-6-28(7-9-29)13-14-2-1-3-16(31)10-14)12-27-30(20(19)32)18-5-4-15(11-26-18)21(23,24)25/h1-5,10-12,31H,6-9,13H2
InChIKeyLSEWTMTTWOANNF-UHFFFAOYSA-N
MW465.86 g/mol
LogP3.33
Rot. Bonds4

About 4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 52848139) has the molecular formula C21H19ClF3N5O2 and a molecular weight of 465.86 g/mol. Its IUPAC name is 4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID52848139
Molecular FormulaC21H19ClF3N5O2
Molecular Weight465.86 g/mol
Exact Mass465.12
IUPAC Name4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cc3cccc(O)c3)CC2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H19ClF3N5O2/c22-19-17(29-8-6-28(7-9-29)13-14-2-1-3-16(31)10-14)12-27-30(20(19)32)18-5-4-15(11-26-18)21(23,24)25/h1-5,10-12,31H,6-9,13H2
InChIKeyLSEWTMTTWOANNF-UHFFFAOYSA-N
XLogP3.33
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one with MolForge

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Related Compounds

3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
CID 6886423
3H-Pyrazol-3-one, 1,2-dihydro-1-(4-hydroxyphenyl)-5-methyl-2-(3-(4-(4-methyl-2-pyridinyl)-1-piperazinyl)propyl)-
CID 13672107
(E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 59912790
3-(4-Hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 72594513
5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062436
3-[2-[6-[4-[2-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol
CID 173112942
3-({[4-(Pyridin-2-YL)piperazin-1-YL]imino}methyl)phenol
CID 760565
4-Chloro-5-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 16234168
4-Chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 17437398
4-Chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 24621004
4-chloro-5-[[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 40790546
4-chloro-5-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 40790548

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 52848139) is 4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is O=c1c(Cl)c(N2CCN(Cc3cccc(O)c3)CC2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is LSEWTMTTWOANNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2/c22-19-17(29-8-6-28(7-9-29)13-14-2-1-3-16(31)10-14)12-27-30(20(19)32)18-5-4-15(11-26-18)21(23,24)25/h1-5,10-12,31H,6-9,13H2.
What are the key properties of 4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 465.86 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 52848139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).