tert-butyl 2-(3-bromo-5-methylpyrazol-1-yl)acetate

C10H15BrN2O2 — CID 135394557

IUPACtert-butyl 2-(3-bromo-5-methylpyrazol-1-yl)acetate
SMILESCc1cc(Br)nn1CC(=O)OC(C)(C)C
InChIInChI=1S/C10H15BrN2O2/c1-7-5-8(11)12-13(7)6-9(14)15-10(2,3)4/h5H,6H2,1-4H3
InChIKeyUSZNXKKDGWWOHL-UHFFFAOYSA-N
MW275.15 g/mol
LogP2.30
Rot. Bonds2

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

tert-butyl 2-(3-bromo-5-methylpyrazol-1-yl)acetate (PubChem CID 135394557) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is tert-butyl 2-(3-bromo-5-methylpyrazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromo-5-methylpyrazol-1-yl)acetate
PubChem CID135394557
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Nametert-butyl 2-(3-bromo-5-methylpyrazol-1-yl)acetate
SMILESCc1cc(Br)nn1CC(=O)OC(C)(C)C
InChIInChI=1S/C10H15BrN2O2/c1-7-5-8(11)12-13(7)6-9(14)15-10(2,3)4/h5H,6H2,1-4H3
InChIKeyUSZNXKKDGWWOHL-UHFFFAOYSA-N
XLogP2.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromo-5-methylpyrazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(3-bromo-5-methylpyrazol-1-yl)acetate (CID 135394557) is tert-butyl 2-(3-bromo-5-methylpyrazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-bromo-5-methylpyrazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-bromo-5-methylpyrazol-1-yl)acetate is Cc1cc(Br)nn1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-bromo-5-methylpyrazol-1-yl)acetate?
The InChIKey is USZNXKKDGWWOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2/c1-7-5-8(11)12-13(7)6-9(14)15-10(2,3)4/h5H,6H2,1-4H3.
What are the key properties of tert-butyl 2-(3-bromo-5-methylpyrazol-1-yl)acetate?
tert-butyl 2-(3-bromo-5-methylpyrazol-1-yl)acetate has a molecular weight of 275.15 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromo-5-methylpyrazol-1-yl)acetate is sourced from PubChem (CID 135394557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).