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

C46H43Cl2F12K2N9O8S — CID 161196062

IUPACdipotassium;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate
SMILESCC#N.CS(=O)(=O)OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.FC(F)(F)c1ccc(N2CCC(Oc3cc(C(F)(F)F)nn3-c3cccc(Cl)c3)CC2)nc1.O=C1CC(C(F)(F)F)=NN1c1cccc(Cl)c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C21H17ClF6N4O.C12H15F3N2O3S.C10H6ClF3N2O.C2H3N.CH2O3.2K.H/c22-14-2-1-3-15(10-14)32-19(11-17(30-32)21(26,27)28)33-16-6-8-31(9-7-16)18-5-4-13(12-29-18)20(23,24)25;1-21(18,19)20-10-4-6-17(7-5-10)11-3-2-9(8-16-11)12(13,14)15;11-6-2-1-3-7(4-6)16-9(17)5-8(15-16)10(12,13)14;1-2-3;2-1-4-3;;;/h1-5,10-12,16H,6-9H2;2-3,8,10H,4-7H2,1H3;1-4H,5H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyMBOCXLUNLAERGT-UHFFFAOYSA-M
MW1259.05 g/mol
LogP4.13
Rot. Bonds9

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

dipotassium;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate (PubChem CID 161196062) has the molecular formula C46H43Cl2F12K2N9O8S and a molecular weight of 1259.05 g/mol. Its IUPAC name is dipotassium;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Namedipotassium;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate
PubChem CID161196062
Molecular FormulaC46H43Cl2F12K2N9O8S
Molecular Weight1259.05 g/mol
Exact Mass1257.14
IUPAC Namedipotassium;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate
SMILESCC#N.CS(=O)(=O)OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.FC(F)(F)c1ccc(N2CCC(Oc3cc(C(F)(F)F)nn3-c3cccc(Cl)c3)CC2)nc1.O=C1CC(C(F)(F)F)=NN1c1cccc(Cl)c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C21H17ClF6N4O.C12H15F3N2O3S.C10H6ClF3N2O.C2H3N.CH2O3.2K.H/c22-14-2-1-3-15(10-14)32-19(11-17(30-32)21(26,27)28)33-16-6-8-31(9-7-16)18-5-4-13(12-29-18)20(23,24)25;1-21(18,19)20-10-4-6-17(7-5-10)11-3-2-9(8-16-11)12(13,14)15;11-6-2-1-3-7(4-6)16-9(17)5-8(15-16)10(12,13)14;1-2-3;2-1-4-3;;;/h1-5,10-12,16H,6-9H2;2-3,8,10H,4-7H2,1H3;1-4H,5H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyMBOCXLUNLAERGT-UHFFFAOYSA-M
XLogP4.13
TPSA208.50 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.05
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-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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Related Compounds

dipotassium;acetonitrile;2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate
CID 157843912
dipotassium;acetonitrile;3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;2-[(3R,4R)-4-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;[(3R,4S)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;oxido formate
CID 158131132
dipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine
CID 158315627
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

Frequently Asked Questions

What is the IUPAC name of dipotassium;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-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;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate (CID 161196062) is dipotassium;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-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;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-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;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate is CC#N.CS(=O)(=O)OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.FC(F)(F)c1ccc(N2CCC(Oc3cc(C(F)(F)F)nn3-c3cccc(Cl)c3)CC2)nc1.O=C1CC(C(F)(F)F)=NN1c1cccc(Cl)c1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate?
The InChIKey is MBOCXLUNLAERGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17ClF6N4O.C12H15F3N2O3S.C10H6ClF3N2O.C2H3N.CH2O3.2K.H/c22-14-2-1-3-15(10-14)32-19(11-17(30-32)21(26,27)28)33-16-6-8-31(9-7-16)18-5-4-13(12-29-18)20(23,24)25;1-21(18,19)20-10-4-6-17(7-5-10)11-3-2-9(8-16-11)12(13,14)15;11-6-2-1-3-7(4-6)16-9(17)5-8(15-16)10(12,13)14;1-2-3;2-1-4-3;;;/h1-5,10-12,16H,6-9H2;2-3,8,10H,4-7H2,1H3;1-4H,5H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate?
dipotassium;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-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 1259.05 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-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 161196062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).