methyl 2-(5-bromo-1-methylpyrazol-3-yl)acetate

C7H9BrN2O2 — CID 131278991

IUPACmethyl 2-(5-bromo-1-methylpyrazol-3-yl)acetate
SMILESCOC(=O)Cc1cc(Br)n(C)n1
InChIInChI=1S/C7H9BrN2O2/c1-10-6(8)3-5(9-10)4-7(11)12-2/h3H,4H2,1-2H3
InChIKeyRXHYYCRXCBFILM-UHFFFAOYSA-N
MW233.06 g/mol
LogP0.90
Rot. Bonds2

About methyl 2-(5-bromo-1-methylpyrazol-3-yl)acetate

methyl 2-(5-bromo-1-methylpyrazol-3-yl)acetate (PubChem CID 131278991) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is methyl 2-(5-bromo-1-methylpyrazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-1-methylpyrazol-3-yl)acetate
PubChem CID131278991
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Namemethyl 2-(5-bromo-1-methylpyrazol-3-yl)acetate
SMILESCOC(=O)Cc1cc(Br)n(C)n1
InChIInChI=1S/C7H9BrN2O2/c1-10-6(8)3-5(9-10)4-7(11)12-2/h3H,4H2,1-2H3
InChIKeyRXHYYCRXCBFILM-UHFFFAOYSA-N
XLogP0.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-1-methylpyrazol-3-yl)acetate?
The IUPAC name of methyl 2-(5-bromo-1-methylpyrazol-3-yl)acetate (CID 131278991) is methyl 2-(5-bromo-1-methylpyrazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(5-bromo-1-methylpyrazol-3-yl)acetate?
The canonical SMILES for methyl 2-(5-bromo-1-methylpyrazol-3-yl)acetate is COC(=O)Cc1cc(Br)n(C)n1.
What is the InChIKey of methyl 2-(5-bromo-1-methylpyrazol-3-yl)acetate?
The InChIKey is RXHYYCRXCBFILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-10-6(8)3-5(9-10)4-7(11)12-2/h3H,4H2,1-2H3.
What are the key properties of methyl 2-(5-bromo-1-methylpyrazol-3-yl)acetate?
methyl 2-(5-bromo-1-methylpyrazol-3-yl)acetate has a molecular weight of 233.06 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-1-methylpyrazol-3-yl)acetate is sourced from PubChem (CID 131278991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).