methyl 6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyrazine-2-carboxylate

C11H11N5O4 — CID 66456070

IUPACmethyl 6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(-n2nc(C)c([N+](=O)[O-])c2C)n1
InChIInChI=1S/C11H11N5O4/c1-6-10(16(18)19)7(2)15(14-6)9-5-12-4-8(13-9)11(17)20-3/h4-5H,1-3H3
InChIKeyFIVYEXYXCTWCQS-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.97
Rot. Bonds3

About methyl 6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyrazine-2-carboxylate

methyl 6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyrazine-2-carboxylate (PubChem CID 66456070) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl 6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyrazine-2-carboxylate
PubChem CID66456070
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC Namemethyl 6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(-n2nc(C)c([N+](=O)[O-])c2C)n1
InChIInChI=1S/C11H11N5O4/c1-6-10(16(18)19)7(2)15(14-6)9-5-12-4-8(13-9)11(17)20-3/h4-5H,1-3H3
InChIKeyFIVYEXYXCTWCQS-UHFFFAOYSA-N
XLogP0.97
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyrazine-2-carboxylate (CID 66456070) is methyl 6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyrazine-2-carboxylate is COC(=O)c1cncc(-n2nc(C)c([N+](=O)[O-])c2C)n1.
What is the InChIKey of methyl 6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyrazine-2-carboxylate?
The InChIKey is FIVYEXYXCTWCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c1-6-10(16(18)19)7(2)15(14-6)9-5-12-4-8(13-9)11(17)20-3/h4-5H,1-3H3.
What are the key properties of methyl 6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyrazine-2-carboxylate?
methyl 6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyrazine-2-carboxylate has a molecular weight of 277.24 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 66456070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).