methyl 2-(5-bromo-1-methylpyrazol-3-yl)-3-methylbutanoate

C10H15BrN2O2 — CID 170351072

IUPACmethyl 2-(5-bromo-1-methylpyrazol-3-yl)-3-methylbutanoate
SMILESCOC(=O)C(c1cc(Br)n(C)n1)C(C)C
InChIInChI=1S/C10H15BrN2O2/c1-6(2)9(10(14)15-4)7-5-8(11)13(3)12-7/h5-6,9H,1-4H3
InChIKeyKMRZODFBOBJSJJ-UHFFFAOYSA-N
MW275.15 g/mol
LogP2.10
Rot. Bonds3

About methyl 2-(5-bromo-1-methylpyrazol-3-yl)-3-methylbutanoate

methyl 2-(5-bromo-1-methylpyrazol-3-yl)-3-methylbutanoate (PubChem CID 170351072) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is methyl 2-(5-bromo-1-methylpyrazol-3-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-1-methylpyrazol-3-yl)-3-methylbutanoate
PubChem CID170351072
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Namemethyl 2-(5-bromo-1-methylpyrazol-3-yl)-3-methylbutanoate
SMILESCOC(=O)C(c1cc(Br)n(C)n1)C(C)C
InChIInChI=1S/C10H15BrN2O2/c1-6(2)9(10(14)15-4)7-5-8(11)13(3)12-7/h5-6,9H,1-4H3
InChIKeyKMRZODFBOBJSJJ-UHFFFAOYSA-N
XLogP2.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-1-methylpyrazol-3-yl)-3-methylbutanoate?
The IUPAC name of methyl 2-(5-bromo-1-methylpyrazol-3-yl)-3-methylbutanoate (CID 170351072) is methyl 2-(5-bromo-1-methylpyrazol-3-yl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(5-bromo-1-methylpyrazol-3-yl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(5-bromo-1-methylpyrazol-3-yl)-3-methylbutanoate is COC(=O)C(c1cc(Br)n(C)n1)C(C)C.
What is the InChIKey of methyl 2-(5-bromo-1-methylpyrazol-3-yl)-3-methylbutanoate?
The InChIKey is KMRZODFBOBJSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2/c1-6(2)9(10(14)15-4)7-5-8(11)13(3)12-7/h5-6,9H,1-4H3.
What are the key properties of methyl 2-(5-bromo-1-methylpyrazol-3-yl)-3-methylbutanoate?
methyl 2-(5-bromo-1-methylpyrazol-3-yl)-3-methylbutanoate has a molecular weight of 275.15 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-1-methylpyrazol-3-yl)-3-methylbutanoate is sourced from PubChem (CID 170351072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).