4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid

C11H16BrN3O3 — CID 68934353

IUPAC4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid
SMILESCCOc1nn(C2CCN(C(=O)O)CC2)cc1Br
InChIInChI=1S/C11H16BrN3O3/c1-2-18-10-9(12)7-15(13-10)8-3-5-14(6-4-8)11(16)17/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyAMGPEXKYQRECFH-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.36
Rot. Bonds3

About 4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid

4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 68934353) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid
PubChem CID68934353
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Name4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid
SMILESCCOc1nn(C2CCN(C(=O)O)CC2)cc1Br
InChIInChI=1S/C11H16BrN3O3/c1-2-18-10-9(12)7-15(13-10)8-3-5-14(6-4-8)11(16)17/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyAMGPEXKYQRECFH-UHFFFAOYSA-N
XLogP2.36
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid (CID 68934353) is 4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid is CCOc1nn(C2CCN(C(=O)O)CC2)cc1Br.
What is the InChIKey of 4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid?
The InChIKey is AMGPEXKYQRECFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-2-18-10-9(12)7-15(13-10)8-3-5-14(6-4-8)11(16)17/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of 4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid?
4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 318.17 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68934353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).