methyl 3-(3-bromopyrazol-1-yl)propanoate

C7H9BrN2O2 — CID 119056330

IUPACmethyl 3-(3-bromopyrazol-1-yl)propanoate
SMILESCOC(=O)CCn1ccc(Br)n1
InChIInChI=1S/C7H9BrN2O2/c1-12-7(11)3-5-10-4-2-6(8)9-10/h2,4H,3,5H2,1H3
InChIKeyXXNNZCYFXWMFQI-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.21
Rot. Bonds3

About methyl 3-(3-bromopyrazol-1-yl)propanoate

methyl 3-(3-bromopyrazol-1-yl)propanoate (PubChem CID 119056330) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is methyl 3-(3-bromopyrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromopyrazol-1-yl)propanoate
PubChem CID119056330
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Namemethyl 3-(3-bromopyrazol-1-yl)propanoate
SMILESCOC(=O)CCn1ccc(Br)n1
InChIInChI=1S/C7H9BrN2O2/c1-12-7(11)3-5-10-4-2-6(8)9-10/h2,4H,3,5H2,1H3
InChIKeyXXNNZCYFXWMFQI-UHFFFAOYSA-N
XLogP1.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
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 3-(3-bromopyrazol-1-yl)propanoate?
The IUPAC name of methyl 3-(3-bromopyrazol-1-yl)propanoate (CID 119056330) is methyl 3-(3-bromopyrazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(3-bromopyrazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(3-bromopyrazol-1-yl)propanoate is COC(=O)CCn1ccc(Br)n1.
What is the InChIKey of methyl 3-(3-bromopyrazol-1-yl)propanoate?
The InChIKey is XXNNZCYFXWMFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-12-7(11)3-5-10-4-2-6(8)9-10/h2,4H,3,5H2,1H3.
What are the key properties of methyl 3-(3-bromopyrazol-1-yl)propanoate?
methyl 3-(3-bromopyrazol-1-yl)propanoate has a molecular weight of 233.06 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromopyrazol-1-yl)propanoate is sourced from PubChem (CID 119056330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).