dicesium;sodium;deuterio(fluoro)methane;1-ethyl-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;bis(ethyl 3-methoxy-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate);hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;1,1,1-trifluoro-2-iodoethane;hydroxide

C56H74Cs2F10IN18NaO15 — CID 159544979

About dicesium;sodium;deuterio(fluoro)methane;1-ethyl-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;bis(ethyl 3-methoxy-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate);hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;1,1,1-trifluoro-2-iodoethane;hydroxide

dicesium;sodium;deuterio(fluoro)methane;1-ethyl-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;bis(ethyl 3-methoxy-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate);hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;1,1,1-trifluoro-2-iodoethane;hydroxide (PubChem CID 159544979) has the molecular formula C56H74Cs2F10IN18NaO15 and a molecular weight of 1846.01 g/mol. Its IUPAC name is dicesium;sodium;deuterio(fluoro)methane;1-ethyl-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;bis(ethyl 3-methoxy-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate);hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;1,1,1-trifluoro-2-iodoethane;hydroxide.

Molecular Properties

• Compound Name: dicesium;sodium;deuterio(fluoro)methane;1-ethyl-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;bis(ethyl 3-methoxy-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate);hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;1,1,1-trifluoro-2-iodoethane;hydroxide
• PubChem CID: 159544979
• Molecular Formula: C56H74Cs2F10IN18NaO15
• Molecular Weight: 1846.01 g/mol
• Exact Mass: 1845.25
• IUPAC Name: dicesium;sodium;deuterio(fluoro)methane;1-ethyl-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;bis(ethyl 3-methoxy-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate);hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;1,1,1-trifluoro-2-iodoethane;hydroxide
• SMILES: CC(C)n1cnnc1-c1cccc(N)n1.CCOC(=O)c1cn(CC(F)(F)F)nc1OC.CCOC(=O)c1cn(CC(F)(F)F)nc1OC.CCOC(=O)c1cn[nH]c1OC.CCn1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(OC)n1.FC(F)(F)CI.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-].[Na+].[OH-]
• InChI: InChI=1S/C17H21N7O2.C10H13N5.2C9H11F3N2O3.C7H10N2O3.C2H2F3I.CH3F.CH2O3.2Cs.Na.H2O.H/c1-5-23-9-12(17(22-23)26-4)16(25)20-14-8-6-7-13(19-14)15-21-18-10-24(15)11(2)3;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;2*1-3-17-8(15)6-4-14(5-9(10,11)12)13-7(6)16-2;1-3-12-7(10)5-4-8-9-6(5)11-2;3-2(4,5)1-6;1-2;2-1-4-3;;;;;/h6-11H,5H2,1-4H3,(H,19,20,25);3-7H,1-2H3,(H2,11,13);2*4H,3,5H2,1-2H3;4H,3H2,1-2H3,(H,8,9);1H2;1H3;1,3H;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2/i;;;;;;1D
• InChIKey: OEZDQOCZWSJGIT-KJPPYSQNSA-L
• XLogP: -0.29
• TPSA: 419.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1846.01
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;sodium;deuterio(fluoro)methane;1-ethyl-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;bis(ethyl 3-methoxy-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate);hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;1,1,1-trifluoro-2-iodoethane;hydroxide?

The IUPAC name of dicesium;sodium;deuterio(fluoro)methane;1-ethyl-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;bis(ethyl 3-methoxy-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate);hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;1,1,1-trifluoro-2-iodoethane;hydroxide (CID 159544979) is dicesium;sodium;deuterio(fluoro)methane;1-ethyl-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;bis(ethyl 3-methoxy-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate);hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;1,1,1-trifluoro-2-iodoethane;hydroxide.

What is the SMILES notation for dicesium;sodium;deuterio(fluoro)methane;1-ethyl-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;bis(ethyl 3-methoxy-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate);hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;1,1,1-trifluoro-2-iodoethane;hydroxide?

The canonical SMILES for dicesium;sodium;deuterio(fluoro)methane;1-ethyl-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;bis(ethyl 3-methoxy-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate);hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;1,1,1-trifluoro-2-iodoethane;hydroxide is CC(C)n1cnnc1-c1cccc(N)n1.CCOC(=O)c1cn(CC(F)(F)F)nc1OC.CCOC(=O)c1cn(CC(F)(F)F)nc1OC.CCOC(=O)c1cn[nH]c1OC.CCn1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(OC)n1.FC(F)(F)CI.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-].[Na+].[OH-].

What is the InChIKey of dicesium;sodium;deuterio(fluoro)methane;1-ethyl-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;bis(ethyl 3-methoxy-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate);hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;1,1,1-trifluoro-2-iodoethane;hydroxide?

The InChIKey is OEZDQOCZWSJGIT-KJPPYSQNSA-L. The full InChI is InChI=1S/C17H21N7O2.C10H13N5.2C9H11F3N2O3.C7H10N2O3.C2H2F3I.CH3F.CH2O3.2Cs.Na.H2O.H/c1-5-23-9-12(17(22-23)26-4)16(25)20-14-8-6-7-13(19-14)15-21-18-10-24(15)11(2)3;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;2*1-3-17-8(15)6-4-14(5-9(10,11)12)13-7(6)16-2;1-3-12-7(10)5-4-8-9-6(5)11-2;3-2(4,5)1-6;1-2;2-1-4-3;;;;;/h6-11H,5H2,1-4H3,(H,19,20,25);3-7H,1-2H3,(H2,11,13);2*4H,3,5H2,1-2H3;4H,3H2,1-2H3,(H,8,9);1H2;1H3;1,3H;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2/i;;;;;;1D;;;;;;.

What are the key properties of dicesium;sodium;deuterio(fluoro)methane;1-ethyl-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;bis(ethyl 3-methoxy-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate);hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;1,1,1-trifluoro-2-iodoethane;hydroxide?

dicesium;sodium;deuterio(fluoro)methane;1-ethyl-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;bis(ethyl 3-methoxy-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate);hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;1,1,1-trifluoro-2-iodoethane;hydroxide has a molecular weight of 1846.01 g/mol, XLogP of -0.29, 20 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;sodium;deuterio(fluoro)methane;1-ethyl-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;bis(ethyl 3-methoxy-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate);hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;1,1,1-trifluoro-2-iodoethane;hydroxide is sourced from PubChem (CID 159544979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).