methyl 2-(4-bromopyrazol-1-yl)propanoate

C7H9BrN2O2 — CID 17024860

IUPACmethyl 2-(4-bromopyrazol-1-yl)propanoate
SMILESCOC(=O)C(C)n1cc(Br)cn1
InChIInChI=1S/C7H9BrN2O2/c1-5(7(11)12-2)10-4-6(8)3-9-10/h3-5H,1-2H3
InChIKeyOQTCOFRTCLKRKC-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.38
Rot. Bonds2

About methyl 2-(4-bromopyrazol-1-yl)propanoate

methyl 2-(4-bromopyrazol-1-yl)propanoate (PubChem CID 17024860) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is methyl 2-(4-bromopyrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromopyrazol-1-yl)propanoate
PubChem CID17024860
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Namemethyl 2-(4-bromopyrazol-1-yl)propanoate
SMILESCOC(=O)C(C)n1cc(Br)cn1
InChIInChI=1S/C7H9BrN2O2/c1-5(7(11)12-2)10-4-6(8)3-9-10/h3-5H,1-2H3
InChIKeyOQTCOFRTCLKRKC-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromopyrazol-1-yl)propanoate?
The IUPAC name of methyl 2-(4-bromopyrazol-1-yl)propanoate (CID 17024860) is methyl 2-(4-bromopyrazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-(4-bromopyrazol-1-yl)propanoate?
The canonical SMILES for methyl 2-(4-bromopyrazol-1-yl)propanoate is COC(=O)C(C)n1cc(Br)cn1.
What is the InChIKey of methyl 2-(4-bromopyrazol-1-yl)propanoate?
The InChIKey is OQTCOFRTCLKRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-5(7(11)12-2)10-4-6(8)3-9-10/h3-5H,1-2H3.
What are the key properties of methyl 2-(4-bromopyrazol-1-yl)propanoate?
methyl 2-(4-bromopyrazol-1-yl)propanoate has a molecular weight of 233.06 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromopyrazol-1-yl)propanoate is sourced from PubChem (CID 17024860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).