lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide

C98H133BrLiN13O32 — CID 161049626

About lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide

lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide (PubChem CID 161049626) has the molecular formula C98H133BrLiN13O32 and a molecular weight of 2092.05 g/mol. Its IUPAC name is lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide.

Molecular Properties

• Compound Name: lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide
• PubChem CID: 161049626
• Molecular Formula: C98H133BrLiN13O32
• Molecular Weight: 2092.05 g/mol
• Exact Mass: 2089.85
• IUPAC Name: lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide
• SMILES: CC(C)(C)OC(=O)CBr.CCOC(=O)c1cc(C(=O)O)n(CC(=O)O)n1.CCOC(=O)c1cc(C(=O)O)n(CC(=O)OC(C)(C)C)n1.CCOC(=O)c1cc(C(=O)OCC)[nH]n1.CCOC(=O)c1cc(C(=O)OCC)n(CC(=O)OC(C)(C)C)n1.N[C@H]1CCCC[C@@H]1OCc1ccccc1.O=C(Cn1nc(C(=O)O)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1.[Li+].[OH-]
• InChI: InChI=1S/C33H40N4O6.C15H22N2O6.C13H18N2O6.C13H19NO.C9H10N2O6.C9H12N2O4.C6H11BrO2.Li.H2O/c38-31(34-25-15-7-9-17-29(25)42-21-23-11-3-1-4-12-23)20-37-28(19-27(36-37)33(40)41)32(39)35-26-16-8-10-18-30(26)43-22-24-13-5-2-6-14-24;1-6-21-13(19)10-8-11(14(20)22-7-2)17(16-10)9-12(18)23-15(3,4)5;1-5-20-12(19)8-6-9(11(17)18)15(14-8)7-10(16)21-13(2,3)4;14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11;1-2-17-9(16)5-3-6(8(14)15)11(10-5)4-7(12)13;1-3-14-8(12)6-5-7(11-10-6)9(13)15-4-2;1-6(2,3)9-5(8)4-7;;/h1-6,11-14,19,25-26,29-30H,7-10,15-18,20-22H2,(H,34,38)(H,35,39)(H,40,41);8H,6-7,9H2,1-5H3;6H,5,7H2,1-4H3,(H,17,18);1-3,6-7,12-13H,4-5,8-10,14H2;3H,2,4H2,1H3,(H,12,13)(H,14,15);5H,3-4H2,1-2H3,(H,10,11);4H2,1-3H3;;1H2/q;;;;;;;+1;/p-1/t25-,26-,29-,30-;;;12-,13-;;;;;/m0..0...../s1
• InChIKey: UBYOPVITWNLHNW-SZMNHMLPSA-M
• XLogP: 8.79
• TPSA: 627.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 36
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2092.05
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide?

The IUPAC name of lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide (CID 161049626) is lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide.

What is the SMILES notation for lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide?

The canonical SMILES for lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide is CC(C)(C)OC(=O)CBr.CCOC(=O)c1cc(C(=O)O)n(CC(=O)O)n1.CCOC(=O)c1cc(C(=O)O)n(CC(=O)OC(C)(C)C)n1.CCOC(=O)c1cc(C(=O)OCC)[nH]n1.CCOC(=O)c1cc(C(=O)OCC)n(CC(=O)OC(C)(C)C)n1.N[C@H]1CCCC[C@@H]1OCc1ccccc1.O=C(Cn1nc(C(=O)O)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide?

The InChIKey is UBYOPVITWNLHNW-SZMNHMLPSA-M. The full InChI is InChI=1S/C33H40N4O6.C15H22N2O6.C13H18N2O6.C13H19NO.C9H10N2O6.C9H12N2O4.C6H11BrO2.Li.H2O/c38-31(34-25-15-7-9-17-29(25)42-21-23-11-3-1-4-12-23)20-37-28(19-27(36-37)33(40)41)32(39)35-26-16-8-10-18-30(26)43-22-24-13-5-2-6-14-24;1-6-21-13(19)10-8-11(14(20)22-7-2)17(16-10)9-12(18)23-15(3,4)5;1-5-20-12(19)8-6-9(11(17)18)15(14-8)7-10(16)21-13(2,3)4;14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11;1-2-17-9(16)5-3-6(8(14)15)11(10-5)4-7(12)13;1-3-14-8(12)6-5-7(11-10-6)9(13)15-4-2;1-6(2,3)9-5(8)4-7;;/h1-6,11-14,19,25-26,29-30H,7-10,15-18,20-22H2,(H,34,38)(H,35,39)(H,40,41);8H,6-7,9H2,1-5H3;6H,5,7H2,1-4H3,(H,17,18);1-3,6-7,12-13H,4-5,8-10,14H2;3H,2,4H2,1H3,(H,12,13)(H,14,15);5H,3-4H2,1-2H3,(H,10,11);4H2,1-3H3;;1H2/q;;;;;;;+1;/p-1/t25-,26-,29-,30-;;;12-,13-;;;;;/m0..0...../s1.

What are the key properties of lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide?

lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide has a molecular weight of 2092.05 g/mol, XLogP of 8.79, 36 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide is sourced from PubChem (CID 161049626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).