methyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine

C29H32N12O8 — CID 167543508

IUPACmethyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine
SMILESCOC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)nn1-c1cnccn1.Cc1cc(C(=O)O)n(-c2cnccn2)n1.NNc1cnccn1
InChIInChI=1S/C10H10N4O2.C9H8N4O2.C6H8O4.C4H6N4/c1-7-5-8(10(15)16-2)14(13-7)9-6-11-3-4-12-9;1-6-4-7(9(14)15)13(12-6)8-5-10-2-3-11-8;1-4(7)3-5(8)6(9)10-2;5-8-4-3-6-1-2-7-4/h3-6H,1-2H3;2-5H,1H3,(H,14,15);3H2,1-2H3;1-3H,5H2,(H,7,8)
InChIKeyBMPGFPXQYZFBOK-UHFFFAOYSA-N
MW676.65 g/mol
LogP0.90
Rot. Bonds8

About methyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine

methyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine (PubChem CID 167543508) has the molecular formula C29H32N12O8 and a molecular weight of 676.65 g/mol. Its IUPAC name is methyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine.

Molecular Properties

Compound Namemethyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine
PubChem CID167543508
Molecular FormulaC29H32N12O8
Molecular Weight676.65 g/mol
Exact Mass676.25
IUPAC Namemethyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine
SMILESCOC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)nn1-c1cnccn1.Cc1cc(C(=O)O)n(-c2cnccn2)n1.NNc1cnccn1
InChIInChI=1S/C10H10N4O2.C9H8N4O2.C6H8O4.C4H6N4/c1-7-5-8(10(15)16-2)14(13-7)9-6-11-3-4-12-9;1-6-4-7(9(14)15)13(12-6)8-5-10-2-3-11-8;1-4(7)3-5(8)6(9)10-2;5-8-4-3-6-1-2-7-4/h3-6H,1-2H3;2-5H,1H3,(H,14,15);3H2,1-2H3;1-3H,5H2,(H,7,8)
InChIKeyBMPGFPXQYZFBOK-UHFFFAOYSA-N
XLogP0.90
TPSA275.07 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.65
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'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 methyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine?
The IUPAC name of methyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine (CID 167543508) is methyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine.
What is the SMILES notation for methyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine?
The canonical SMILES for methyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine is COC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)nn1-c1cnccn1.Cc1cc(C(=O)O)n(-c2cnccn2)n1.NNc1cnccn1.
What is the InChIKey of methyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine?
The InChIKey is BMPGFPXQYZFBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2.C9H8N4O2.C6H8O4.C4H6N4/c1-7-5-8(10(15)16-2)14(13-7)9-6-11-3-4-12-9;1-6-4-7(9(14)15)13(12-6)8-5-10-2-3-11-8;1-4(7)3-5(8)6(9)10-2;5-8-4-3-6-1-2-7-4/h3-6H,1-2H3;2-5H,1H3,(H,14,15);3H2,1-2H3;1-3H,5H2,(H,7,8).
What are the key properties of methyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine?
methyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine has a molecular weight of 676.65 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine is sourced from PubChem (CID 167543508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).