5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid

C11H16BrN3O3 — CID 163295765

IUPAC5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid
SMILESCN1CCC(C(=O)O)CC1.O=Cc1cc(Br)[nH]n1
InChIInChI=1S/C7H13NO2.C4H3BrN2O/c1-8-4-2-6(3-5-8)7(9)10;5-4-1-3(2-8)6-7-4/h6H,2-5H2,1H3,(H,9,10);1-2H,(H,6,7)
InChIKeyDRSCZSKXFNDXKT-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.40
Rot. Bonds2

About 5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid

5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid (PubChem CID 163295765) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is 5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid
PubChem CID163295765
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Name5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid
SMILESCN1CCC(C(=O)O)CC1.O=Cc1cc(Br)[nH]n1
InChIInChI=1S/C7H13NO2.C4H3BrN2O/c1-8-4-2-6(3-5-8)7(9)10;5-4-1-3(2-8)6-7-4/h6H,2-5H2,1H3,(H,9,10);1-2H,(H,6,7)
InChIKeyDRSCZSKXFNDXKT-UHFFFAOYSA-N
XLogP1.40
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid?
The IUPAC name of 5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid (CID 163295765) is 5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid is CN1CCC(C(=O)O)CC1.O=Cc1cc(Br)[nH]n1.
What is the InChIKey of 5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid?
The InChIKey is DRSCZSKXFNDXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C4H3BrN2O/c1-8-4-2-6(3-5-8)7(9)10;5-4-1-3(2-8)6-7-4/h6H,2-5H2,1H3,(H,9,10);1-2H,(H,6,7).
What are the key properties of 5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid?
5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid has a molecular weight of 318.17 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 163295765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).