lithium;(2-chloropyrimidin-4-yl)hydrazine;2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;bis(ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate);ethyl 2,4-dioxopentanoate;methane;hydroxide

C55H64Cl5LiN20O13 — CID 167651098

IUPAClithium;(2-chloropyrimidin-4-yl)hydrazine;2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;bis(ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate);ethyl 2,4-dioxopentanoate;methane;hydroxide
SMILESC.C.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ccnc(Cl)n2)n1.CCOC(=O)c1cc(C)nn1-c1ccnc(Cl)n1.CCOC(=O)c1cc(C)nn1-c1ccnc(Cl)n1.Cc1cc(C(=O)O)n(-c2ccnc(Cl)n2)n1.NNc1ccnc(Cl)n1.[Li+].[OH-]
InChIInChI=1S/3C11H11ClN4O2.C9H7ClN4O2.C7H10O4.C4H5ClN4.2CH4.Li.H2O/c1-3-18-10(17)8-6-7(2)16(15-8)9-4-5-13-11(12)14-9;2*1-3-18-10(17)8-6-7(2)15-16(8)9-4-5-13-11(12)14-9;1-5-4-6(8(15)16)14(13-5)7-2-3-11-9(10)12-7;1-3-11-7(10)6(9)4-5(2)8;5-4-7-2-1-3(8-4)9-6;;;;/h3*4-6H,3H2,1-2H3;2-4H,1H3,(H,15,16);3-4H2,1-2H3;1-2H,6H2,(H,7,8,9);2*1H4;;1H2/q;;;;;;;;+1;/p-1
InChIKeyQPBWRURVYXIPPE-UHFFFAOYSA-M
MW1397.45 g/mol
LogP5.34
Rot. Bonds16

About lithium;(2-chloropyrimidin-4-yl)hydrazine;2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;bis(ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate);ethyl 2,4-dioxopentanoate;methane;hydroxide

lithium;(2-chloropyrimidin-4-yl)hydrazine;2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;bis(ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate);ethyl 2,4-dioxopentanoate;methane;hydroxide (PubChem CID 167651098) has the molecular formula C55H64Cl5LiN20O13 and a molecular weight of 1397.45 g/mol. Its IUPAC name is lithium;(2-chloropyrimidin-4-yl)hydrazine;2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;bis(ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate);ethyl 2,4-dioxopentanoate;methane;hydroxide.

Molecular Properties

Compound Namelithium;(2-chloropyrimidin-4-yl)hydrazine;2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;bis(ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate);ethyl 2,4-dioxopentanoate;methane;hydroxide
PubChem CID167651098
Molecular FormulaC55H64Cl5LiN20O13
Molecular Weight1397.45 g/mol
Exact Mass1394.36
IUPAC Namelithium;(2-chloropyrimidin-4-yl)hydrazine;2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;bis(ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate);ethyl 2,4-dioxopentanoate;methane;hydroxide
SMILESC.C.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ccnc(Cl)n2)n1.CCOC(=O)c1cc(C)nn1-c1ccnc(Cl)n1.CCOC(=O)c1cc(C)nn1-c1ccnc(Cl)n1.Cc1cc(C(=O)O)n(-c2ccnc(Cl)n2)n1.NNc1ccnc(Cl)n1.[Li+].[OH-]
InChIInChI=1S/3C11H11ClN4O2.C9H7ClN4O2.C7H10O4.C4H5ClN4.2CH4.Li.H2O/c1-3-18-10(17)8-6-7(2)16(15-8)9-4-5-13-11(12)14-9;2*1-3-18-10(17)8-6-7(2)15-16(8)9-4-5-13-11(12)14-9;1-5-4-6(8(15)16)14(13-5)7-2-3-11-9(10)12-7;1-3-11-7(10)6(9)4-5(2)8;5-4-7-2-1-3(8-4)9-6;;;;/h3*4-6H,3H2,1-2H3;2-4H,1H3,(H,15,16);3-4H2,1-2H3;1-2H,6H2,(H,7,8,9);2*1H4;;1H2/q;;;;;;;;+1;/p-1
InChIKeyQPBWRURVYXIPPE-UHFFFAOYSA-M
XLogP5.34
TPSA444.87 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.45
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium;(2-chloropyrimidin-4-yl)hydrazine;2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;bis(ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate);ethyl 2,4-dioxopentanoate;methane;hydroxide?
The IUPAC name of lithium;(2-chloropyrimidin-4-yl)hydrazine;2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;bis(ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate);ethyl 2,4-dioxopentanoate;methane;hydroxide (CID 167651098) is lithium;(2-chloropyrimidin-4-yl)hydrazine;2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;bis(ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate);ethyl 2,4-dioxopentanoate;methane;hydroxide.
What is the SMILES notation for lithium;(2-chloropyrimidin-4-yl)hydrazine;2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;bis(ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate);ethyl 2,4-dioxopentanoate;methane;hydroxide?
The canonical SMILES for lithium;(2-chloropyrimidin-4-yl)hydrazine;2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;bis(ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate);ethyl 2,4-dioxopentanoate;methane;hydroxide is C.C.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ccnc(Cl)n2)n1.CCOC(=O)c1cc(C)nn1-c1ccnc(Cl)n1.CCOC(=O)c1cc(C)nn1-c1ccnc(Cl)n1.Cc1cc(C(=O)O)n(-c2ccnc(Cl)n2)n1.NNc1ccnc(Cl)n1.[Li+].[OH-].
What is the InChIKey of lithium;(2-chloropyrimidin-4-yl)hydrazine;2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;bis(ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate);ethyl 2,4-dioxopentanoate;methane;hydroxide?
The InChIKey is QPBWRURVYXIPPE-UHFFFAOYSA-M. The full InChI is InChI=1S/3C11H11ClN4O2.C9H7ClN4O2.C7H10O4.C4H5ClN4.2CH4.Li.H2O/c1-3-18-10(17)8-6-7(2)16(15-8)9-4-5-13-11(12)14-9;2*1-3-18-10(17)8-6-7(2)15-16(8)9-4-5-13-11(12)14-9;1-5-4-6(8(15)16)14(13-5)7-2-3-11-9(10)12-7;1-3-11-7(10)6(9)4-5(2)8;5-4-7-2-1-3(8-4)9-6;;;;/h3*4-6H,3H2,1-2H3;2-4H,1H3,(H,15,16);3-4H2,1-2H3;1-2H,6H2,(H,7,8,9);2*1H4;;1H2/q;;;;;;;;+1;/p-1.
What are the key properties of lithium;(2-chloropyrimidin-4-yl)hydrazine;2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;bis(ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate);ethyl 2,4-dioxopentanoate;methane;hydroxide?
lithium;(2-chloropyrimidin-4-yl)hydrazine;2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;bis(ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate);ethyl 2,4-dioxopentanoate;methane;hydroxide has a molecular weight of 1397.45 g/mol, XLogP of 5.34, 16 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2-chloropyrimidin-4-yl)hydrazine;2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;bis(ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate);ethyl 2,4-dioxopentanoate;methane;hydroxide is sourced from PubChem (CID 167651098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).