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

C11H14BrN3O2 — CID 156501327

IUPAC6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCc1cc(Br)nn1C1CC2(C1)CN(C(=O)O)C2
InChIInChI=1S/C11H14BrN3O2/c1-7-2-9(12)13-15(7)8-3-11(4-8)5-14(6-11)10(16)17/h2,8H,3-6H2,1H3,(H,16,17)
InChIKeyBBAQCWAPYHRYDV-UHFFFAOYSA-N
MW300.16 g/mol
LogP2.27
Rot. Bonds1

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

6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 156501327) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID156501327
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Name6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCc1cc(Br)nn1C1CC2(C1)CN(C(=O)O)C2
InChIInChI=1S/C11H14BrN3O2/c1-7-2-9(12)13-15(7)8-3-11(4-8)5-14(6-11)10(16)17/h2,8H,3-6H2,1H3,(H,16,17)
InChIKeyBBAQCWAPYHRYDV-UHFFFAOYSA-N
XLogP2.27
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 156501327) is 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid is Cc1cc(Br)nn1C1CC2(C1)CN(C(=O)O)C2.
What is the InChIKey of 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is BBAQCWAPYHRYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c1-7-2-9(12)13-15(7)8-3-11(4-8)5-14(6-11)10(16)17/h2,8H,3-6H2,1H3,(H,16,17).
What are the key properties of 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 300.16 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 156501327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).