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

C10H12BrN3O3 — CID 139535859

IUPAC4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid
SMILESO=Cc1cnn(C2CCN(C(=O)O)CC2)c1Br
InChIInChI=1S/C10H12BrN3O3/c11-9-7(6-15)5-12-14(9)8-1-3-13(4-2-8)10(16)17/h5-6,8H,1-4H2,(H,16,17)
InChIKeyBGMPAXRSOLAGPU-UHFFFAOYSA-N
MW302.13 g/mol
LogP1.77
Rot. Bonds2

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

4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 139535859) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid
PubChem CID139535859
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Name4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid
SMILESO=Cc1cnn(C2CCN(C(=O)O)CC2)c1Br
InChIInChI=1S/C10H12BrN3O3/c11-9-7(6-15)5-12-14(9)8-1-3-13(4-2-8)10(16)17/h5-6,8H,1-4H2,(H,16,17)
InChIKeyBGMPAXRSOLAGPU-UHFFFAOYSA-N
XLogP1.77
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-formyl-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 86810415
4-(5-Bromo-4-ethoxycarbonylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylic acid
CID 67607068
(4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid
CID 139535640
3,3-Difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid
CID 139535641
4-[5-Bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 66892877
4-(5-Bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylic acid
CID 66893253
5-bromo-1-cyclobutyl-1H-Pyrazole-4-carboxaldehyde
CID 115036962
Tert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate
CID 139535575
4-(4-Formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylic acid
CID 139535577
1-(1-Acetylpiperidin-4-yl)pyrazole-4-carbaldehyde
CID 139535581
3-(4-Formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 139535626
4-(3-Chloro-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid
CID 139535658

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid (CID 139535859) is 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid is O=Cc1cnn(C2CCN(C(=O)O)CC2)c1Br.
What is the InChIKey of 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid?
The InChIKey is BGMPAXRSOLAGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c11-9-7(6-15)5-12-14(9)8-1-3-13(4-2-8)10(16)17/h5-6,8H,1-4H2,(H,16,17).
What are the key properties of 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid?
4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 302.13 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 139535859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).