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

C8H11BrN2O2 — CID 81098963

IUPACmethyl 2-bromo-3-(5-methylpyrazol-1-yl)propanoate
SMILESCOC(=O)C(Br)Cn1nccc1C
InChIInChI=1S/C8H11BrN2O2/c1-6-3-4-10-11(6)5-7(9)8(12)13-2/h3-4,7H,5H2,1-2H3
InChIKeyGYBFPYAQVGDBJB-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.13
Rot. Bonds3

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

methyl 2-bromo-3-(5-methylpyrazol-1-yl)propanoate (PubChem CID 81098963) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is methyl 2-bromo-3-(5-methylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(5-methylpyrazol-1-yl)propanoate
PubChem CID81098963
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Namemethyl 2-bromo-3-(5-methylpyrazol-1-yl)propanoate
SMILESCOC(=O)C(Br)Cn1nccc1C
InChIInChI=1S/C8H11BrN2O2/c1-6-3-4-10-11(6)5-7(9)8(12)13-2/h3-4,7H,5H2,1-2H3
InChIKeyGYBFPYAQVGDBJB-UHFFFAOYSA-N
XLogP1.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-3-(5-methylpyrazol-1-yl)propyl]acetamide
CID 157037990
(2R)-2-methyl-3-(5-methylpyrazol-1-yl)propan-1-amine
CID 42552286
methyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate
CID 81098959
2-(5-methylpyrazol-1-yl)acetic acid
CID 7018400
2-(5-methylpyrazol-1-yl)acetyl iodide
CID 146992843
N-(2-methoxyethyl)-3-(5-methylpyrazol-1-yl)propanamide
CID 19569997
methyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate
CID 81099400
methyl 2-(2-ethylpyrazol-3-yl)-3-methylbutanoate
CID 63975901
3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propan-1-amine
CID 103366605
methyl 2-bromo-3-(2-oxopyrrolidin-1-yl)propanoate
CID 81091745
3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile
CID 103368158
methyl 2-bromo-3-(4-methoxyphenoxy)propanoate
CID 81091606

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(5-methylpyrazol-1-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(5-methylpyrazol-1-yl)propanoate (CID 81098963) is methyl 2-bromo-3-(5-methylpyrazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(5-methylpyrazol-1-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(5-methylpyrazol-1-yl)propanoate is COC(=O)C(Br)Cn1nccc1C.
What is the InChIKey of methyl 2-bromo-3-(5-methylpyrazol-1-yl)propanoate?
The InChIKey is GYBFPYAQVGDBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-6-3-4-10-11(6)5-7(9)8(12)13-2/h3-4,7H,5H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(5-methylpyrazol-1-yl)propanoate?
methyl 2-bromo-3-(5-methylpyrazol-1-yl)propanoate has a molecular weight of 247.09 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(5-methylpyrazol-1-yl)propanoate is sourced from PubChem (CID 81098963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).