methyl 2-(4-bromo-1,3-dimethylpyrazol-5-yl)acetate

C8H11BrN2O2 — CID 106942465

IUPACmethyl 2-(4-bromo-1,3-dimethylpyrazol-5-yl)acetate
SMILESCOC(=O)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C8H11BrN2O2/c1-5-8(9)6(11(2)10-5)4-7(12)13-3/h4H2,1-3H3
InChIKeyHILJMHCHVTWLOT-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.21
Rot. Bonds2

About methyl 2-(4-bromo-1,3-dimethylpyrazol-5-yl)acetate

methyl 2-(4-bromo-1,3-dimethylpyrazol-5-yl)acetate (PubChem CID 106942465) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is methyl 2-(4-bromo-1,3-dimethylpyrazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-1,3-dimethylpyrazol-5-yl)acetate
PubChem CID106942465
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Namemethyl 2-(4-bromo-1,3-dimethylpyrazol-5-yl)acetate
SMILESCOC(=O)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C8H11BrN2O2/c1-5-8(9)6(11(2)10-5)4-7(12)13-3/h4H2,1-3H3
InChIKeyHILJMHCHVTWLOT-UHFFFAOYSA-N
XLogP1.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-1,3-dimethylpyrazol-5-yl)acetate?
The IUPAC name of methyl 2-(4-bromo-1,3-dimethylpyrazol-5-yl)acetate (CID 106942465) is methyl 2-(4-bromo-1,3-dimethylpyrazol-5-yl)acetate.
What is the SMILES notation for methyl 2-(4-bromo-1,3-dimethylpyrazol-5-yl)acetate?
The canonical SMILES for methyl 2-(4-bromo-1,3-dimethylpyrazol-5-yl)acetate is COC(=O)Cc1c(Br)c(C)nn1C.
What is the InChIKey of methyl 2-(4-bromo-1,3-dimethylpyrazol-5-yl)acetate?
The InChIKey is HILJMHCHVTWLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-5-8(9)6(11(2)10-5)4-7(12)13-3/h4H2,1-3H3.
What are the key properties of methyl 2-(4-bromo-1,3-dimethylpyrazol-5-yl)acetate?
methyl 2-(4-bromo-1,3-dimethylpyrazol-5-yl)acetate has a molecular weight of 247.09 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-1,3-dimethylpyrazol-5-yl)acetate is sourced from PubChem (CID 106942465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).