6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid

C13H16BrN3O3 — CID 156501334

IUPAC6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCC(=O)c1nn(C2CC3(C2)CN(C(=O)O)C3)c(C)c1Br
InChIInChI=1S/C13H16BrN3O3/c1-7-10(14)11(8(2)18)15-17(7)9-3-13(4-9)5-16(6-13)12(19)20/h9H,3-6H2,1-2H3,(H,19,20)
InChIKeyPOMBTIQFCUDGET-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.47
Rot. Bonds2

About 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid

6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 156501334) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID156501334
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCC(=O)c1nn(C2CC3(C2)CN(C(=O)O)C3)c(C)c1Br
InChIInChI=1S/C13H16BrN3O3/c1-7-10(14)11(8(2)18)15-17(7)9-3-13(4-9)5-16(6-13)12(19)20/h9H,3-6H2,1-2H3,(H,19,20)
InChIKeyPOMBTIQFCUDGET-UHFFFAOYSA-N
XLogP2.47
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 156501334) is 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid is CC(=O)c1nn(C2CC3(C2)CN(C(=O)O)C3)c(C)c1Br.
What is the InChIKey of 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is POMBTIQFCUDGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-7-10(14)11(8(2)18)15-17(7)9-3-13(4-9)5-16(6-13)12(19)20/h9H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 156501334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).