5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one

C16H16ClF3N4O — CID 37101752

IUPAC5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1Cl
InChIInChI=1S/C16H16ClF3N4O/c17-14-13(9-21-22-15(14)25)24-6-4-23(5-7-24)10-11-2-1-3-12(8-11)16(18,19)20/h1-3,8-9H,4-7,10H2,(H,22,25)
InChIKeyDSZUYLRKMJGQEQ-UHFFFAOYSA-N
MW372.78 g/mol
LogP2.76
Rot. Bonds3

About 5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 37101752) has the molecular formula C16H16ClF3N4O and a molecular weight of 372.78 g/mol. Its IUPAC name is 5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID37101752
Molecular FormulaC16H16ClF3N4O
Molecular Weight372.78 g/mol
Exact Mass372.10
IUPAC Name5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1Cl
InChIInChI=1S/C16H16ClF3N4O/c17-14-13(9-21-22-15(14)25)24-6-4-23(5-7-24)10-11-2-1-3-12(8-11)16(18,19)20/h1-3,8-9H,4-7,10H2,(H,22,25)
InChIKeyDSZUYLRKMJGQEQ-UHFFFAOYSA-N
XLogP2.76
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
CID 43037913
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138472119
5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483813
5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122047593
5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472010
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 3325305
5-chloro-4-[4-[(2-cyclopropyl-3-pyridinyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138472251
1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 63387970

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 37101752) is 5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1Cl.
What is the InChIKey of 5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is DSZUYLRKMJGQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O/c17-14-13(9-21-22-15(14)25)24-6-4-23(5-7-24)10-11-2-1-3-12(8-11)16(18,19)20/h1-3,8-9H,4-7,10H2,(H,22,25).
What are the key properties of 5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 372.78 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 37101752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).