dicesium;dilithium;3-bromobenzoic acid;4-bromobutan-1-amine;N-(4-bromobutyl)-1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxamide;deuterio(fluoro)methane;hydride;methane;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoyl]amino]pyrazole-3-carboxylate;1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxylate;oxido formate;oxolan-2-ol;hydroxide

C92H110Br4Cs2FLi2N23O23 — CID 158840161

About dicesium;dilithium;3-bromobenzoic acid;4-bromobutan-1-amine;N-(4-bromobutyl)-1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxamide;deuterio(fluoro)methane;hydride;methane;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoyl]amino]pyrazole-3-carboxylate;1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxylate;oxido formate;oxolan-2-ol;hydroxide

dicesium;dilithium;3-bromobenzoic acid;4-bromobutan-1-amine;N-(4-bromobutyl)-1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxamide;deuterio(fluoro)methane;hydride;methane;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoyl]amino]pyrazole-3-carboxylate;1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxylate;oxido formate;oxolan-2-ol;hydroxide (PubChem CID 158840161) has the molecular formula C92H110Br4Cs2FLi2N23O23 and a molecular weight of 2525.34 g/mol. Its IUPAC name is dicesium;dilithium;3-bromobenzoic acid;4-bromobutan-1-amine;N-(4-bromobutyl)-1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxamide;deuterio(fluoro)methane;hydride;methane;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoyl]amino]pyrazole-3-carboxylate;1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxylate;oxido formate;oxolan-2-ol;hydroxide.

Molecular Properties

• Compound Name: dicesium;dilithium;3-bromobenzoic acid;4-bromobutan-1-amine;N-(4-bromobutyl)-1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxamide;deuterio(fluoro)methane;hydride;methane;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoyl]amino]pyrazole-3-carboxylate;1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxylate;oxido formate;oxolan-2-ol;hydroxide
• PubChem CID: 158840161
• Molecular Formula: C92H110Br4Cs2FLi2N23O23
• Molecular Weight: 2525.34 g/mol
• Exact Mass: 2520.34
• IUPAC Name: dicesium;dilithium;3-bromobenzoic acid;4-bromobutan-1-amine;N-(4-bromobutyl)-1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxamide;deuterio(fluoro)methane;hydride;methane;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoyl]amino]pyrazole-3-carboxylate;1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxylate;oxido formate;oxolan-2-ol;hydroxide
• SMILES: C.COC(=O)c1nn(C)cc1N.COC(=O)c1nn(C)cc1NC(=O)c1cccc(-c2cnn(C(=O)OC(C)(C)C)c2)c1.COC(=O)c1nn(C)cc1NC(=O)c1cccc(Br)c1.Cn1cc(NC(=O)c2cccc(-c3cn[nH]c3)c2)c(C(=O)NCCCCBr)n1.Cn1cc(NC(=O)c2cccc(-c3cn[nH]c3)c2)c(C(=O)[O-])n1.NCCCCBr.O=C(O)c1cccc(Br)c1.O=CO[O-].OC1CCCO1.[2H]CF.[Cs+].[Cs+].[H-].[Li+].[Li+].[OH-]
• InChI: InChI=1S/C21H23N5O5.C19H21BrN6O2.C15H13N5O3.C13H12BrN3O3.C7H5BrO2.C6H9N3O2.C4H10BrN.C4H8O2.CH3F.CH2O3.CH4.2Cs.2Li.H2O.H/c1-21(2,3)31-20(29)26-11-15(10-22-26)13-7-6-8-14(9-13)18(27)23-16-12-25(4)24-17(16)19(28)30-5;1-26-12-16(17(25-26)19(28)21-8-3-2-7-20)24-18(27)14-6-4-5-13(9-14)15-10-22-23-11-15;1-20-8-12(13(19-20)15(22)23)18-14(21)10-4-2-3-9(5-10)11-6-16-17-7-11;1-17-7-10(11(16-17)13(19)20-2)15-12(18)8-4-3-5-9(14)6-8;8-6-3-1-2-5(4-6)7(9)10;1-9-3-4(7)5(8-9)6(10)11-2;5-3-1-2-4-6;5-4-2-1-3-6-4;1-2;2-1-4-3;;;;;;;/h6-12H,1-5H3,(H,23,27);4-6,9-12H,2-3,7-8H2,1H3,(H,21,28)(H,22,23)(H,24,27);2-8H,1H3,(H,16,17)(H,18,21)(H,22,23);3-7H,1-2H3,(H,15,18);1-4H,(H,9,10);3H,7H2,1-2H3;1-4,6H2;4-5H,1-3H2;1H3;1,3H;1H4;;;;;1H2;/q;;;;;;;;;;;4*+1;;-1/p-3/i;;;;;;;;1D
• InChIKey: LZPZYEGQJKPYDW-VDLJMYBMSA-K
• XLogP: -0.50
• TPSA: 653.27 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2525.34
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicesium;dilithium;3-bromobenzoic acid;4-bromobutan-1-amine;N-(4-bromobutyl)-1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxamide;deuterio(fluoro)methane;hydride;methane;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoyl]amino]pyrazole-3-carboxylate;1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxylate;oxido formate;oxolan-2-ol;hydroxide?

The IUPAC name of dicesium;dilithium;3-bromobenzoic acid;4-bromobutan-1-amine;N-(4-bromobutyl)-1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxamide;deuterio(fluoro)methane;hydride;methane;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoyl]amino]pyrazole-3-carboxylate;1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxylate;oxido formate;oxolan-2-ol;hydroxide (CID 158840161) is dicesium;dilithium;3-bromobenzoic acid;4-bromobutan-1-amine;N-(4-bromobutyl)-1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxamide;deuterio(fluoro)methane;hydride;methane;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoyl]amino]pyrazole-3-carboxylate;1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxylate;oxido formate;oxolan-2-ol;hydroxide.

What is the SMILES notation for dicesium;dilithium;3-bromobenzoic acid;4-bromobutan-1-amine;N-(4-bromobutyl)-1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxamide;deuterio(fluoro)methane;hydride;methane;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoyl]amino]pyrazole-3-carboxylate;1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxylate;oxido formate;oxolan-2-ol;hydroxide?

The canonical SMILES for dicesium;dilithium;3-bromobenzoic acid;4-bromobutan-1-amine;N-(4-bromobutyl)-1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxamide;deuterio(fluoro)methane;hydride;methane;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoyl]amino]pyrazole-3-carboxylate;1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxylate;oxido formate;oxolan-2-ol;hydroxide is C.COC(=O)c1nn(C)cc1N.COC(=O)c1nn(C)cc1NC(=O)c1cccc(-c2cnn(C(=O)OC(C)(C)C)c2)c1.COC(=O)c1nn(C)cc1NC(=O)c1cccc(Br)c1.Cn1cc(NC(=O)c2cccc(-c3cn[nH]c3)c2)c(C(=O)NCCCCBr)n1.Cn1cc(NC(=O)c2cccc(-c3cn[nH]c3)c2)c(C(=O)[O-])n1.NCCCCBr.O=C(O)c1cccc(Br)c1.O=CO[O-].OC1CCCO1.[2H]CF.[Cs+].[Cs+].[H-].[Li+].[Li+].[OH-].

What is the InChIKey of dicesium;dilithium;3-bromobenzoic acid;4-bromobutan-1-amine;N-(4-bromobutyl)-1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxamide;deuterio(fluoro)methane;hydride;methane;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoyl]amino]pyrazole-3-carboxylate;1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxylate;oxido formate;oxolan-2-ol;hydroxide?

The InChIKey is LZPZYEGQJKPYDW-VDLJMYBMSA-K. The full InChI is InChI=1S/C21H23N5O5.C19H21BrN6O2.C15H13N5O3.C13H12BrN3O3.C7H5BrO2.C6H9N3O2.C4H10BrN.C4H8O2.CH3F.CH2O3.CH4.2Cs.2Li.H2O.H/c1-21(2,3)31-20(29)26-11-15(10-22-26)13-7-6-8-14(9-13)18(27)23-16-12-25(4)24-17(16)19(28)30-5;1-26-12-16(17(25-26)19(28)21-8-3-2-7-20)24-18(27)14-6-4-5-13(9-14)15-10-22-23-11-15;1-20-8-12(13(19-20)15(22)23)18-14(21)10-4-2-3-9(5-10)11-6-16-17-7-11;1-17-7-10(11(16-17)13(19)20-2)15-12(18)8-4-3-5-9(14)6-8;8-6-3-1-2-5(4-6)7(9)10;1-9-3-4(7)5(8-9)6(10)11-2;5-3-1-2-4-6;5-4-2-1-3-6-4;1-2;2-1-4-3;;;;;;;/h6-12H,1-5H3,(H,23,27);4-6,9-12H,2-3,7-8H2,1H3,(H,21,28)(H,22,23)(H,24,27);2-8H,1H3,(H,16,17)(H,18,21)(H,22,23);3-7H,1-2H3,(H,15,18);1-4H,(H,9,10);3H,7H2,1-2H3;1-4,6H2;4-5H,1-3H2;1H3;1,3H;1H4;;;;;1H2;/q;;;;;;;;;;;4*+1;;-1/p-3/i;;;;;;;;1D;;;;;;;;.

What are the key properties of dicesium;dilithium;3-bromobenzoic acid;4-bromobutan-1-amine;N-(4-bromobutyl)-1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxamide;deuterio(fluoro)methane;hydride;methane;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoyl]amino]pyrazole-3-carboxylate;1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxylate;oxido formate;oxolan-2-ol;hydroxide?

dicesium;dilithium;3-bromobenzoic acid;4-bromobutan-1-amine;N-(4-bromobutyl)-1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxamide;deuterio(fluoro)methane;hydride;methane;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoyl]amino]pyrazole-3-carboxylate;1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxylate;oxido formate;oxolan-2-ol;hydroxide has a molecular weight of 2525.34 g/mol, XLogP of -0.50, 25 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;dilithium;3-bromobenzoic acid;4-bromobutan-1-amine;N-(4-bromobutyl)-1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxamide;deuterio(fluoro)methane;hydride;methane;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoyl]amino]pyrazole-3-carboxylate;1-methyl-4-[[3-(1H-pyrazol-4-yl)benzoyl]amino]pyrazole-3-carboxylate;oxido formate;oxolan-2-ol;hydroxide is sourced from PubChem (CID 158840161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).