4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylic acid

C12H15BrFN3O4 — CID 67607068

IUPAC4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylic acid
SMILESCCOC(=O)c1cnn(C2CCN(C(=O)O)CC2F)c1Br
InChIInChI=1S/C12H15BrFN3O4/c1-2-21-11(18)7-5-15-17(10(7)13)9-3-4-16(12(19)20)6-8(9)14/h5,8-9H,2-4,6H2,1H3,(H,19,20)
InChIKeyCKIDQFCMZFQXKS-UHFFFAOYSA-N
MW364.17 g/mol
LogP2.09
Rot. Bonds3

About 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylic acid

4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylic acid (PubChem CID 67607068) has the molecular formula C12H15BrFN3O4 and a molecular weight of 364.17 g/mol. Its IUPAC name is 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylic acid
PubChem CID67607068
Molecular FormulaC12H15BrFN3O4
Molecular Weight364.17 g/mol
Exact Mass363.02
IUPAC Name4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylic acid
SMILESCCOC(=O)c1cnn(C2CCN(C(=O)O)CC2F)c1Br
InChIInChI=1S/C12H15BrFN3O4/c1-2-21-11(18)7-5-15-17(10(7)13)9-3-4-16(12(19)20)6-8(9)14/h5,8-9H,2-4,6H2,1H3,(H,19,20)
InChIKeyCKIDQFCMZFQXKS-UHFFFAOYSA-N
XLogP2.09
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)-3-fluoropiperidine-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)-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylic acid (CID 67607068) is 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylic acid is CCOC(=O)c1cnn(C2CCN(C(=O)O)CC2F)c1Br.
What is the InChIKey of 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is CKIDQFCMZFQXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O4/c1-2-21-11(18)7-5-15-17(10(7)13)9-3-4-16(12(19)20)6-8(9)14/h5,8-9H,2-4,6H2,1H3,(H,19,20).
What are the key properties of 4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylic acid?
4-(5-bromo-4-ethoxycarbonylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 364.17 g/mol, XLogP of 2.09, 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)-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 67607068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).