ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine

C40H44N16O10 — CID 167632341

IUPACethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine
SMILESCCOC(=O)c1cc(C)nn1-c1ncccn1.COC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)n(-c2ncccn2)n1.Cc1cc(C(=O)O)n(-c2ncccn2)n1.NNc1ncccn1
InChIInChI=1S/C11H12N4O2.C10H10N4O2.C9H8N4O2.C6H8O4.C4H6N4/c1-3-17-10(16)9-7-8(2)14-15(9)11-12-5-4-6-13-11;1-7-6-8(9(15)16-2)13-14(7)10-11-4-3-5-12-10;1-6-5-7(8(14)15)13(12-6)9-10-3-2-4-11-9;1-4(7)3-5(8)6(9)10-2;5-8-4-6-2-1-3-7-4/h4-7H,3H2,1-2H3;3-6H,1-2H3;2-5H,1H3,(H,14,15);3H2,1-2H3;1-3H,5H2,(H,6,7,8)
InChIKeyNZGAVUOJXDXRPU-UHFFFAOYSA-N
MW908.89 g/mol
LogP2.04
Rot. Bonds11

About ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine

ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine (PubChem CID 167632341) has the molecular formula C40H44N16O10 and a molecular weight of 908.89 g/mol. Its IUPAC name is ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine.

Molecular Properties

Compound Nameethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine
PubChem CID167632341
Molecular FormulaC40H44N16O10
Molecular Weight908.89 g/mol
Exact Mass908.34
IUPAC Nameethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine
SMILESCCOC(=O)c1cc(C)nn1-c1ncccn1.COC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)n(-c2ncccn2)n1.Cc1cc(C(=O)O)n(-c2ncccn2)n1.NNc1ncccn1
InChIInChI=1S/C11H12N4O2.C10H10N4O2.C9H8N4O2.C6H8O4.C4H6N4/c1-3-17-10(16)9-7-8(2)14-15(9)11-12-5-4-6-13-11;1-7-6-8(9(15)16-2)13-14(7)10-11-4-3-5-12-10;1-6-5-7(8(14)15)13(12-6)9-10-3-2-4-11-9;1-4(7)3-5(8)6(9)10-2;5-8-4-6-2-1-3-7-4/h4-7H,3H2,1-2H3;3-6H,1-2H3;2-5H,1H3,(H,14,15);3H2,1-2H3;1-3H,5H2,(H,6,7,8)
InChIKeyNZGAVUOJXDXRPU-UHFFFAOYSA-N
XLogP2.04
TPSA344.97 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.89
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

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'}

Analyze ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine?
The IUPAC name of ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine (CID 167632341) is ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine.
What is the SMILES notation for ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine?
The canonical SMILES for ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine is CCOC(=O)c1cc(C)nn1-c1ncccn1.COC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)n(-c2ncccn2)n1.Cc1cc(C(=O)O)n(-c2ncccn2)n1.NNc1ncccn1.
What is the InChIKey of ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine?
The InChIKey is NZGAVUOJXDXRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2.C10H10N4O2.C9H8N4O2.C6H8O4.C4H6N4/c1-3-17-10(16)9-7-8(2)14-15(9)11-12-5-4-6-13-11;1-7-6-8(9(15)16-2)13-14(7)10-11-4-3-5-12-10;1-6-5-7(8(14)15)13(12-6)9-10-3-2-4-11-9;1-4(7)3-5(8)6(9)10-2;5-8-4-6-2-1-3-7-4/h4-7H,3H2,1-2H3;3-6H,1-2H3;2-5H,1H3,(H,14,15);3H2,1-2H3;1-3H,5H2,(H,6,7,8).
What are the key properties of ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine?
ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine has a molecular weight of 908.89 g/mol, XLogP of 2.04, 11 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;methyl 5-methyl-1-pyrimidin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid;pyrimidin-2-ylhydrazine is sourced from PubChem (CID 167632341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).