6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid

C10H12BrN3O2 — CID 71239827

IUPAC6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)N1CC2(CC(n3cc(Br)cn3)C2)C1
InChIInChI=1S/C10H12BrN3O2/c11-7-3-12-14(4-7)8-1-10(2-8)5-13(6-10)9(15)16/h3-4,8H,1-2,5-6H2,(H,15,16)
InChIKeyJIBPEMPGEILOMZ-UHFFFAOYSA-N
MW286.13 g/mol
LogP1.96
Rot. Bonds1

About 6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid

6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 71239827) has the molecular formula C10H12BrN3O2 and a molecular weight of 286.13 g/mol. Its IUPAC name is 6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID71239827
Molecular FormulaC10H12BrN3O2
Molecular Weight286.13 g/mol
Exact Mass285.01
IUPAC Name6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)N1CC2(CC(n3cc(Br)cn3)C2)C1
InChIInChI=1S/C10H12BrN3O2/c11-7-3-12-14(4-7)8-1-10(2-8)5-13(6-10)9(15)16/h3-4,8H,1-2,5-6H2,(H,15,16)
InChIKeyJIBPEMPGEILOMZ-UHFFFAOYSA-N
XLogP1.96
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 71239827) is 6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid is O=C(O)N1CC2(CC(n3cc(Br)cn3)C2)C1.
What is the InChIKey of 6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is JIBPEMPGEILOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O2/c11-7-3-12-14(4-7)8-1-10(2-8)5-13(6-10)9(15)16/h3-4,8H,1-2,5-6H2,(H,15,16).
What are the key properties of 6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 286.13 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 71239827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).