methyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate

C11H11BrN4O2 — CID 66458638

IUPACmethyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(-n2nc(C)c(Br)c2C)n1
InChIInChI=1S/C11H11BrN4O2/c1-6-10(12)7(2)16(15-6)9-5-13-4-8(14-9)11(17)18-3/h4-5H,1-3H3
InChIKeyPPHPWVCLYZCVGK-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.83
Rot. Bonds2

About methyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate

methyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate (PubChem CID 66458638) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is methyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate
PubChem CID66458638
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Namemethyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(-n2nc(C)c(Br)c2C)n1
InChIInChI=1S/C11H11BrN4O2/c1-6-10(12)7(2)16(15-6)9-5-13-4-8(14-9)11(17)18-3/h4-5H,1-3H3
InChIKeyPPHPWVCLYZCVGK-UHFFFAOYSA-N
XLogP1.83
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate (CID 66458638) is methyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate is COC(=O)c1cncc(-n2nc(C)c(Br)c2C)n1.
What is the InChIKey of methyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate?
The InChIKey is PPHPWVCLYZCVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-6-10(12)7(2)16(15-6)9-5-13-4-8(14-9)11(17)18-3/h4-5H,1-3H3.
What are the key properties of methyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate?
methyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate has a molecular weight of 311.14 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 66458638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).