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

C21H19ClF3N5O — CID 25354922

IUPAC4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCN1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H19ClF3N5O/c1-28-9-10-29(17(13-28)14-5-3-2-4-6-14)16-12-27-30(20(31)19(16)22)18-8-7-15(11-26-18)21(23,24)25/h2-8,11-12,17H,9-10,13H2,1H3/t17-/m1/s1
InChIKeyRPZVXLDOMUCXRK-QGZVFWFLSA-N
MW449.86 g/mol
LogP3.79
Rot. Bonds3

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

4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 25354922) has the molecular formula C21H19ClF3N5O and a molecular weight of 449.86 g/mol. Its IUPAC name is 4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID25354922
Molecular FormulaC21H19ClF3N5O
Molecular Weight449.86 g/mol
Exact Mass449.12
IUPAC Name4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCN1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H19ClF3N5O/c1-28-9-10-29(17(13-28)14-5-3-2-4-6-14)16-12-27-30(20(31)19(16)22)18-8-7-15(11-26-18)21(23,24)25/h2-8,11-12,17H,9-10,13H2,1H3/t17-/m1/s1
InChIKeyRPZVXLDOMUCXRK-QGZVFWFLSA-N
XLogP3.79
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid
CID 122048613
4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 96528698
4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 41243075
(3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 133270474
4-chloro-5-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 24508067
4,5-dichloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 7064019
4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 55431884
4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133285388
2-[4-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]piperazin-1-yl]-N-methylacetamide
CID 55431755
2-[1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]piperidin-3-yl]acetamide
CID 133355966
4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 36657990
4-chloro-5-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 56684792

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 25354922) is 4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is CN1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)[C@@H](c2ccccc2)C1.
What is the InChIKey of 4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is RPZVXLDOMUCXRK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19ClF3N5O/c1-28-9-10-29(17(13-28)14-5-3-2-4-6-14)16-12-27-30(20(31)19(16)22)18-8-7-15(11-26-18)21(23,24)25/h2-8,11-12,17H,9-10,13H2,1H3/t17-/m1/s1.
What are the key properties of 4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 449.86 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 25354922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).