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

C8H11BrN2O2 — CID 165490410

IUPACmethyl 2-(3-bromo-1-methylpyrazol-5-yl)propanoate
SMILESCOC(=O)C(C)c1cc(Br)nn1C
InChIInChI=1S/C8H11BrN2O2/c1-5(8(12)13-3)6-4-7(9)10-11(6)2/h4-5H,1-3H3
InChIKeyGXNYSEKQUXBNEJ-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.46
Rot. Bonds2

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

methyl 2-(3-bromo-1-methylpyrazol-5-yl)propanoate (PubChem CID 165490410) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is methyl 2-(3-bromo-1-methylpyrazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-1-methylpyrazol-5-yl)propanoate
PubChem CID165490410
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Namemethyl 2-(3-bromo-1-methylpyrazol-5-yl)propanoate
SMILESCOC(=O)C(C)c1cc(Br)nn1C
InChIInChI=1S/C8H11BrN2O2/c1-5(8(12)13-3)6-4-7(9)10-11(6)2/h4-5H,1-3H3
InChIKeyGXNYSEKQUXBNEJ-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-1-methylpyrazol-5-yl)propanoate?
The IUPAC name of methyl 2-(3-bromo-1-methylpyrazol-5-yl)propanoate (CID 165490410) is methyl 2-(3-bromo-1-methylpyrazol-5-yl)propanoate.
What is the SMILES notation for methyl 2-(3-bromo-1-methylpyrazol-5-yl)propanoate?
The canonical SMILES for methyl 2-(3-bromo-1-methylpyrazol-5-yl)propanoate is COC(=O)C(C)c1cc(Br)nn1C.
What is the InChIKey of methyl 2-(3-bromo-1-methylpyrazol-5-yl)propanoate?
The InChIKey is GXNYSEKQUXBNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-5(8(12)13-3)6-4-7(9)10-11(6)2/h4-5H,1-3H3.
What are the key properties of methyl 2-(3-bromo-1-methylpyrazol-5-yl)propanoate?
methyl 2-(3-bromo-1-methylpyrazol-5-yl)propanoate has a molecular weight of 247.09 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-1-methylpyrazol-5-yl)propanoate is sourced from PubChem (CID 165490410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).