propan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate

C9H13BrN2O2 — CID 135394383

IUPACpropan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate
SMILESCc1cc(Br)n(CC(=O)OC(C)C)n1
InChIInChI=1S/C9H13BrN2O2/c1-6(2)14-9(13)5-12-8(10)4-7(3)11-12/h4,6H,5H2,1-3H3
InChIKeyRAEADLHPDAMGLI-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.91
Rot. Bonds3

About propan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate

propan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate (PubChem CID 135394383) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is propan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate
PubChem CID135394383
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Namepropan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate
SMILESCc1cc(Br)n(CC(=O)OC(C)C)n1
InChIInChI=1S/C9H13BrN2O2/c1-6(2)14-9(13)5-12-8(10)4-7(3)11-12/h4,6H,5H2,1-3H3
InChIKeyRAEADLHPDAMGLI-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate
CID 161421420
propan-2-yl 2-(2,5-dimethylpyrazol-3-yl)sulfanylacetate
CID 62408199
propan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
CID 66310606
propan-2-yl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride
CID 71757919
ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 68745175
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 27727127
methyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 90281248
ethyl 2-(5-amino-3-methylpyrazol-1-yl)acetate;hydrochloride
CID 75485346
2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate
CID 134460631
2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid
CID 84705944
propan-2-yl 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetate
CID 66272175
tert-butyl 2-(5-fluoro-3-methylpyrazol-1-yl)acetate
CID 135396663

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate?
The IUPAC name of propan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate (CID 135394383) is propan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate?
The canonical SMILES for propan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate is Cc1cc(Br)n(CC(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate?
The InChIKey is RAEADLHPDAMGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-6(2)14-9(13)5-12-8(10)4-7(3)11-12/h4,6H,5H2,1-3H3.
What are the key properties of propan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate?
propan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate has a molecular weight of 261.12 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate is sourced from PubChem (CID 135394383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).