dipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate

C44H44Cl4F6K2N8O8S — CID 161156514

IUPACdipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate
SMILESCN1N=C(c2cc(Cl)cc(Cl)c2)CC1=O.CS(=O)(=O)OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.Cn1nc(-c2cc(Cl)cc(Cl)c2)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C21H19Cl2F3N4O.C12H15F3N2O3S.C10H8Cl2N2O.CH2O3.2K.H/c1-29-20(11-18(28-29)13-8-15(22)10-16(23)9-13)31-17-4-6-30(7-5-17)19-3-2-14(12-27-19)21(24,25)26;1-21(18,19)20-10-4-6-17(7-5-10)11-3-2-9(8-16-11)12(13,14)15;1-14-10(15)5-9(13-14)6-2-7(11)4-8(12)3-6;2-1-4-3;;;/h2-3,8-12,17H,4-7H2,1H3;2-3,8,10H,4-7H2,1H3;2-4H,5H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyZWGVNRPOFLNVPR-UHFFFAOYSA-M
MW1178.95 g/mol
LogP3.02
Rot. Bonds9

About dipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate

dipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate (PubChem CID 161156514) has the molecular formula C44H44Cl4F6K2N8O8S and a molecular weight of 1178.95 g/mol. Its IUPAC name is dipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Namedipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate
PubChem CID161156514
Molecular FormulaC44H44Cl4F6K2N8O8S
Molecular Weight1178.95 g/mol
Exact Mass1176.09
IUPAC Namedipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate
SMILESCN1N=C(c2cc(Cl)cc(Cl)c2)CC1=O.CS(=O)(=O)OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.Cn1nc(-c2cc(Cl)cc(Cl)c2)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C21H19Cl2F3N4O.C12H15F3N2O3S.C10H8Cl2N2O.CH2O3.2K.H/c1-29-20(11-18(28-29)13-8-15(22)10-16(23)9-13)31-17-4-6-30(7-5-17)19-3-2-14(12-27-19)21(24,25)26;1-21(18,19)20-10-4-6-17(7-5-10)11-3-2-9(8-16-11)12(13,14)15;1-14-10(15)5-9(13-14)6-2-7(11)4-8(12)3-6;2-1-4-3;;;/h2-3,8-12,17H,4-7H2,1H3;2-3,8,10H,4-7H2,1H3;2-4H,5H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyZWGVNRPOFLNVPR-UHFFFAOYSA-M
XLogP3.02
TPSA184.71 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001178.95
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze dipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate?
The IUPAC name of dipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate (CID 161156514) is dipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate.
What is the SMILES notation for dipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate?
The canonical SMILES for dipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate is CN1N=C(c2cc(Cl)cc(Cl)c2)CC1=O.CS(=O)(=O)OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.Cn1nc(-c2cc(Cl)cc(Cl)c2)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate?
The InChIKey is ZWGVNRPOFLNVPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19Cl2F3N4O.C12H15F3N2O3S.C10H8Cl2N2O.CH2O3.2K.H/c1-29-20(11-18(28-29)13-8-15(22)10-16(23)9-13)31-17-4-6-30(7-5-17)19-3-2-14(12-27-19)21(24,25)26;1-21(18,19)20-10-4-6-17(7-5-10)11-3-2-9(8-16-11)12(13,14)15;1-14-10(15)5-9(13-14)6-2-7(11)4-8(12)3-6;2-1-4-3;;;/h2-3,8-12,17H,4-7H2,1H3;2-3,8,10H,4-7H2,1H3;2-4H,5H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate?
dipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate has a molecular weight of 1178.95 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;5-(3,5-dichlorophenyl)-2-methyl-4H-pyrazol-3-one;2-[4-[3-(3,5-dichlorophenyl)-1-methylpyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 161156514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).