6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile

C17H14F3N5O2 — CID 138471823

IUPAC6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile
SMILESN#Cc1c(N2CCN(Cc3ccccc3C(F)(F)F)C(=O)C2)cn[nH]c1=O
InChIInChI=1S/C17H14F3N5O2/c18-17(19,20)13-4-2-1-3-11(13)9-25-6-5-24(10-15(25)26)14-8-22-23-16(27)12(14)7-21/h1-4,8H,5-6,9-10H2,(H,23,27)
InChIKeyTZKDGWYNRLTGNE-UHFFFAOYSA-N
MW377.33 g/mol
LogP1.51
Rot. Bonds3

About 6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile

6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile (PubChem CID 138471823) has the molecular formula C17H14F3N5O2 and a molecular weight of 377.33 g/mol. Its IUPAC name is 6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile
PubChem CID138471823
Molecular FormulaC17H14F3N5O2
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC Name6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile
SMILESN#Cc1c(N2CCN(Cc3ccccc3C(F)(F)F)C(=O)C2)cn[nH]c1=O
InChIInChI=1S/C17H14F3N5O2/c18-17(19,20)13-4-2-1-3-11(13)9-25-6-5-24(10-15(25)26)14-8-22-23-16(27)12(14)7-21/h1-4,8H,5-6,9-10H2,(H,23,27)
InChIKeyTZKDGWYNRLTGNE-UHFFFAOYSA-N
XLogP1.51
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Chloro-5-(3-oxo-4-(2-(trifluoromethyl)benzyl)piperazin-1-yl)pyridazin-3(2H)-one
CID 138471783
5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472116
5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472351
4-Chloro-5-[4-[(2,6-dimethylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138483587
4-Chloro-5-[4-[(2-methylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138483781
5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483818
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-propan-2-yl-1H-pyridazin-6-one
CID 138472065
5-cyclopropyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483659
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 138483771
4-Methyl-5-[4-[(2-methylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138472270
1-(6-oxo-1H-pyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 53203789
5-ethyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 155536492

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile?
The IUPAC name of 6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile (CID 138471823) is 6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile is N#Cc1c(N2CCN(Cc3ccccc3C(F)(F)F)C(=O)C2)cn[nH]c1=O.
What is the InChIKey of 6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile?
The InChIKey is TZKDGWYNRLTGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2/c18-17(19,20)13-4-2-1-3-11(13)9-25-6-5-24(10-15(25)26)14-8-22-23-16(27)12(14)7-21/h1-4,8H,5-6,9-10H2,(H,23,27).
What are the key properties of 6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile?
6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile has a molecular weight of 377.33 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 138471823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).