4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid

C12H16BrN3O4 — CID 66893253

IUPAC4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid
SMILESCCOC(=O)c1cnn(C2CCN(C(=O)O)CC2)c1Br
InChIInChI=1S/C12H16BrN3O4/c1-2-20-11(17)9-7-14-16(10(9)13)8-3-5-15(6-4-8)12(18)19/h7-8H,2-6H2,1H3,(H,18,19)
InChIKeyPDPWQWJHYGWNBV-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.14
Rot. Bonds3

About 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid

4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 66893253) has the molecular formula C12H16BrN3O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid
PubChem CID66893253
Molecular FormulaC12H16BrN3O4
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid
SMILESCCOC(=O)c1cnn(C2CCN(C(=O)O)CC2)c1Br
InChIInChI=1S/C12H16BrN3O4/c1-2-20-11(17)9-7-14-16(10(9)13)8-3-5-15(6-4-8)12(18)19/h7-8H,2-6H2,1H3,(H,18,19)
InChIKeyPDPWQWJHYGWNBV-UHFFFAOYSA-N
XLogP2.14
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-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 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid (CID 66893253) is 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid is CCOC(=O)c1cnn(C2CCN(C(=O)O)CC2)c1Br.
What is the InChIKey of 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid?
The InChIKey is PDPWQWJHYGWNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4/c1-2-20-11(17)9-7-14-16(10(9)13)8-3-5-15(6-4-8)12(18)19/h7-8H,2-6H2,1H3,(H,18,19).
What are the key properties of 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid?
4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 346.18 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 66893253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).