lithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate

C88H105LiN27O17P — CID 161246179

IUPAClithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate
SMILESCCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ncccn2)n1.CCOC(=O)c1cc(C)nn1-c1ncccn1.Cc1cc(C(=O)N[C@H](C=O)Cc2ccccc2)n(-c2ncccn2)n1.Cc1cc(C(=O)N[C@H](CO)Cc2ccccc2)n(-c2ncccn2)n1.Cc1cc(C(=O)O)n(-c2ncccn2)n1.NNc1ncccn1.N[C@H](CO)Cc1ccccc1.O.[2H]CP.[Li+].[OH-]
InChIInChI=1S/C18H19N5O2.C18H17N5O2.2C11H12N4O2.C9H8N4O2.C9H13NO.C7H10O4.C4H6N4.CH5P.Li.2H2O/c2*1-13-10-16(23(22-13)18-19-8-5-9-20-18)17(25)21-15(12-24)11-14-6-3-2-4-7-14;1-3-17-10(16)9-7-8(2)15(14-9)11-12-5-4-6-13-11;1-3-17-10(16)9-7-8(2)14-15(9)11-12-5-4-6-13-11;1-6-5-7(8(14)15)13(12-6)9-10-3-2-4-11-9;10-9(7-11)6-8-4-2-1-3-5-8;1-3-11-7(10)6(9)4-5(2)8;5-8-4-6-2-1-3-7-4;1-2;;;/h2-10,15,24H,11-12H2,1H3,(H,21,25);2-10,12,15H,11H2,1H3,(H,21,25);2*4-7H,3H2,1-2H3;2-5H,1H3,(H,14,15);1-5,9,11H,6-7,10H2;3-4H2,1-2H3;1-3H,5H2,(H,6,7,8);2H2,1H3;;2*1H2/q;;;;;;;;;+1;;/p-1/t2*15-;;;;9-;;;;;;/m00...0....../s1/i;;;;;;;;1D;;;
InChIKeyHMAJIOWSSVRCPT-NSUHEXNNSA-M
MW1851.90 g/mol
LogP2.68
Rot. Bonds28

About lithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate

lithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate (PubChem CID 161246179) has the molecular formula C88H105LiN27O17P and a molecular weight of 1851.90 g/mol. Its IUPAC name is lithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate
PubChem CID161246179
Molecular FormulaC88H105LiN27O17P
Molecular Weight1851.90 g/mol
Exact Mass1850.81
IUPAC Namelithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate
SMILESCCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ncccn2)n1.CCOC(=O)c1cc(C)nn1-c1ncccn1.Cc1cc(C(=O)N[C@H](C=O)Cc2ccccc2)n(-c2ncccn2)n1.Cc1cc(C(=O)N[C@H](CO)Cc2ccccc2)n(-c2ncccn2)n1.Cc1cc(C(=O)O)n(-c2ncccn2)n1.NNc1ncccn1.N[C@H](CO)Cc1ccccc1.O.[2H]CP.[Li+].[OH-]
InChIInChI=1S/C18H19N5O2.C18H17N5O2.2C11H12N4O2.C9H8N4O2.C9H13NO.C7H10O4.C4H6N4.CH5P.Li.2H2O/c2*1-13-10-16(23(22-13)18-19-8-5-9-20-18)17(25)21-15(12-24)11-14-6-3-2-4-7-14;1-3-17-10(16)9-7-8(2)15(14-9)11-12-5-4-6-13-11;1-3-17-10(16)9-7-8(2)14-15(9)11-12-5-4-6-13-11;1-6-5-7(8(14)15)13(12-6)9-10-3-2-4-11-9;10-9(7-11)6-8-4-2-1-3-5-8;1-3-11-7(10)6(9)4-5(2)8;5-8-4-6-2-1-3-7-4;1-2;;;/h2-10,15,24H,11-12H2,1H3,(H,21,25);2-10,12,15H,11H2,1H3,(H,21,25);2*4-7H,3H2,1-2H3;2-5H,1H3,(H,14,15);1-5,9,11H,6-7,10H2;3-4H2,1-2H3;1-3H,5H2,(H,6,7,8);2H2,1H3;;2*1H2/q;;;;;;;;;+1;;/p-1/t2*15-;;;;9-;;;;;;/m00...0....../s1/i;;;;;;;;1D;;;
InChIKeyHMAJIOWSSVRCPT-NSUHEXNNSA-M
XLogP2.68
TPSA635.42 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds28
Heavy Atoms134
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001851.90
LogP ≤ 52.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze lithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate?
The IUPAC name of lithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate (CID 161246179) is lithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate.
What is the SMILES notation for lithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate?
The canonical SMILES for lithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate is CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ncccn2)n1.CCOC(=O)c1cc(C)nn1-c1ncccn1.Cc1cc(C(=O)N[C@H](C=O)Cc2ccccc2)n(-c2ncccn2)n1.Cc1cc(C(=O)N[C@H](CO)Cc2ccccc2)n(-c2ncccn2)n1.Cc1cc(C(=O)O)n(-c2ncccn2)n1.NNc1ncccn1.N[C@H](CO)Cc1ccccc1.O.[2H]CP.[Li+].[OH-].
What is the InChIKey of lithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate?
The InChIKey is HMAJIOWSSVRCPT-NSUHEXNNSA-M. The full InChI is InChI=1S/C18H19N5O2.C18H17N5O2.2C11H12N4O2.C9H8N4O2.C9H13NO.C7H10O4.C4H6N4.CH5P.Li.2H2O/c2*1-13-10-16(23(22-13)18-19-8-5-9-20-18)17(25)21-15(12-24)11-14-6-3-2-4-7-14;1-3-17-10(16)9-7-8(2)15(14-9)11-12-5-4-6-13-11;1-3-17-10(16)9-7-8(2)14-15(9)11-12-5-4-6-13-11;1-6-5-7(8(14)15)13(12-6)9-10-3-2-4-11-9;10-9(7-11)6-8-4-2-1-3-5-8;1-3-11-7(10)6(9)4-5(2)8;5-8-4-6-2-1-3-7-4;1-2;;;/h2-10,15,24H,11-12H2,1H3,(H,21,25);2-10,12,15H,11H2,1H3,(H,21,25);2*4-7H,3H2,1-2H3;2-5H,1H3,(H,14,15);1-5,9,11H,6-7,10H2;3-4H2,1-2H3;1-3H,5H2,(H,6,7,8);2H2,1H3;;2*1H2/q;;;;;;;;;+1;;/p-1/t2*15-;;;;9-;;;;;;/m00...0....../s1/i;;;;;;;;1D;;;.
What are the key properties of lithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate?
lithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate has a molecular weight of 1851.90 g/mol, XLogP of 2.68, 28 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2S)-2-amino-3-phenylpropan-1-ol;deuteriomethylphosphane;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine;hydroxide;hydrate is sourced from PubChem (CID 161246179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).