ethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate

C9H13BrN2O2 — CID 59231678

IUPACethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cc(Br)cn1
InChIInChI=1S/C9H13BrN2O2/c1-4-14-8(13)9(2,3)12-6-7(10)5-11-12/h5-6H,4H2,1-3H3
InChIKeyLUZUFIVVNUMTGP-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.94
Rot. Bonds3

About ethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate

ethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate (PubChem CID 59231678) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is ethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate
PubChem CID59231678
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Nameethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cc(Br)cn1
InChIInChI=1S/C9H13BrN2O2/c1-4-14-8(13)9(2,3)12-6-7(10)5-11-12/h5-6H,4H2,1-3H3
InChIKeyLUZUFIVVNUMTGP-UHFFFAOYSA-N
XLogP1.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate (CID 59231678) is ethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate is CCOC(=O)C(C)(C)n1cc(Br)cn1.
What is the InChIKey of ethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate?
The InChIKey is LUZUFIVVNUMTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-4-14-8(13)9(2,3)12-6-7(10)5-11-12/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate?
ethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate has a molecular weight of 261.12 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate is sourced from PubChem (CID 59231678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).