2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid

C12H16BrN3O2 — CID 141355542

IUPAC2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid
SMILESO=C(O)N1CCCC2(CC(n3cc(Br)cn3)C2)C1
InChIInChI=1S/C12H16BrN3O2/c13-9-6-14-16(7-9)10-4-12(5-10)2-1-3-15(8-12)11(17)18/h6-7,10H,1-5,8H2,(H,17,18)
InChIKeyYGOFSLZGCYSWCJ-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.74
Rot. Bonds1

About 2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid

2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid (PubChem CID 141355542) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid
PubChem CID141355542
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid
SMILESO=C(O)N1CCCC2(CC(n3cc(Br)cn3)C2)C1
InChIInChI=1S/C12H16BrN3O2/c13-9-6-14-16(7-9)10-4-12(5-10)2-1-3-15(8-12)11(17)18/h6-7,10H,1-5,8H2,(H,17,18)
InChIKeyYGOFSLZGCYSWCJ-UHFFFAOYSA-N
XLogP2.74
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid (CID 141355542) is 2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid is O=C(O)N1CCCC2(CC(n3cc(Br)cn3)C2)C1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid?
The InChIKey is YGOFSLZGCYSWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-9-6-14-16(7-9)10-4-12(5-10)2-1-3-15(8-12)11(17)18/h6-7,10H,1-5,8H2,(H,17,18).
What are the key properties of 2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid?
2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid has a molecular weight of 314.18 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid is sourced from PubChem (CID 141355542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).