acetic acid;(2-chloropyrimidin-4-yl)hydrazine;2,4-dichloropyrimidine;ethanol;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate

C41H49Cl5N14O11 — CID 167622430

IUPACacetic acid;(2-chloropyrimidin-4-yl)hydrazine;2,4-dichloropyrimidine;ethanol;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate
SMILESCC(=O)O.CCO.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ccnc(Cl)n2)n1.CCOC(=O)c1cc(C)nn1-c1ccnc(Cl)n1.Clc1ccnc(Cl)n1.NNc1ccnc(Cl)n1
InChIInChI=1S/2C11H11ClN4O2.C7H10O4.C4H2Cl2N2.C4H5ClN4.C2H4O2.C2H6O/c1-3-18-10(17)8-6-7(2)16(15-8)9-4-5-13-11(12)14-9;1-3-18-10(17)8-6-7(2)15-16(8)9-4-5-13-11(12)14-9;1-3-11-7(10)6(9)4-5(2)8;5-3-1-2-7-4(6)8-3;5-4-7-2-1-3(8-4)9-6;1-2(3)4;1-2-3/h2*4-6H,3H2,1-2H3;3-4H2,1-2H3;1-2H;1-2H,6H2,(H,7,8,9);1H3,(H,3,4);3H,2H2,1H3
InChIKeyIZVYKYLHJNWVQI-UHFFFAOYSA-N
MW1091.19 g/mol
LogP5.99
Rot. Bonds11

About acetic acid;(2-chloropyrimidin-4-yl)hydrazine;2,4-dichloropyrimidine;ethanol;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate

acetic acid;(2-chloropyrimidin-4-yl)hydrazine;2,4-dichloropyrimidine;ethanol;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate (PubChem CID 167622430) has the molecular formula C41H49Cl5N14O11 and a molecular weight of 1091.19 g/mol. Its IUPAC name is acetic acid;(2-chloropyrimidin-4-yl)hydrazine;2,4-dichloropyrimidine;ethanol;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate.

Molecular Properties

Compound Nameacetic acid;(2-chloropyrimidin-4-yl)hydrazine;2,4-dichloropyrimidine;ethanol;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate
PubChem CID167622430
Molecular FormulaC41H49Cl5N14O11
Molecular Weight1091.19 g/mol
Exact Mass1088.21
IUPAC Nameacetic acid;(2-chloropyrimidin-4-yl)hydrazine;2,4-dichloropyrimidine;ethanol;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate
SMILESCC(=O)O.CCO.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ccnc(Cl)n2)n1.CCOC(=O)c1cc(C)nn1-c1ccnc(Cl)n1.Clc1ccnc(Cl)n1.NNc1ccnc(Cl)n1
InChIInChI=1S/2C11H11ClN4O2.C7H10O4.C4H2Cl2N2.C4H5ClN4.C2H4O2.C2H6O/c1-3-18-10(17)8-6-7(2)16(15-8)9-4-5-13-11(12)14-9;1-3-18-10(17)8-6-7(2)15-16(8)9-4-5-13-11(12)14-9;1-3-11-7(10)6(9)4-5(2)8;5-3-1-2-7-4(6)8-3;5-4-7-2-1-3(8-4)9-6;1-2(3)4;1-2-3/h2*4-6H,3H2,1-2H3;3-4H2,1-2H3;1-2H;1-2H,6H2,(H,7,8,9);1H3,(H,3,4);3H,2H2,1H3
InChIKeyIZVYKYLHJNWVQI-UHFFFAOYSA-N
XLogP5.99
TPSA347.38 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.19
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

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 acetic acid;(2-chloropyrimidin-4-yl)hydrazine;2,4-dichloropyrimidine;ethanol;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate?
The IUPAC name of acetic acid;(2-chloropyrimidin-4-yl)hydrazine;2,4-dichloropyrimidine;ethanol;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate (CID 167622430) is acetic acid;(2-chloropyrimidin-4-yl)hydrazine;2,4-dichloropyrimidine;ethanol;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate.
What is the SMILES notation for acetic acid;(2-chloropyrimidin-4-yl)hydrazine;2,4-dichloropyrimidine;ethanol;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate?
The canonical SMILES for acetic acid;(2-chloropyrimidin-4-yl)hydrazine;2,4-dichloropyrimidine;ethanol;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate is CC(=O)O.CCO.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ccnc(Cl)n2)n1.CCOC(=O)c1cc(C)nn1-c1ccnc(Cl)n1.Clc1ccnc(Cl)n1.NNc1ccnc(Cl)n1.
What is the InChIKey of acetic acid;(2-chloropyrimidin-4-yl)hydrazine;2,4-dichloropyrimidine;ethanol;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate?
The InChIKey is IZVYKYLHJNWVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11ClN4O2.C7H10O4.C4H2Cl2N2.C4H5ClN4.C2H4O2.C2H6O/c1-3-18-10(17)8-6-7(2)16(15-8)9-4-5-13-11(12)14-9;1-3-18-10(17)8-6-7(2)15-16(8)9-4-5-13-11(12)14-9;1-3-11-7(10)6(9)4-5(2)8;5-3-1-2-7-4(6)8-3;5-4-7-2-1-3(8-4)9-6;1-2(3)4;1-2-3/h2*4-6H,3H2,1-2H3;3-4H2,1-2H3;1-2H;1-2H,6H2,(H,7,8,9);1H3,(H,3,4);3H,2H2,1H3.
What are the key properties of acetic acid;(2-chloropyrimidin-4-yl)hydrazine;2,4-dichloropyrimidine;ethanol;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate?
acetic acid;(2-chloropyrimidin-4-yl)hydrazine;2,4-dichloropyrimidine;ethanol;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate has a molecular weight of 1091.19 g/mol, XLogP of 5.99, 11 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2-chloropyrimidin-4-yl)hydrazine;2,4-dichloropyrimidine;ethanol;ethyl 1-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2-(2-chloropyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate is sourced from PubChem (CID 167622430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).