1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid

C10H12BrIN3O3P — CID 163294913

IUPAC1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(Br)n(PI)n2)CC1
InChIInChI=1S/C10H12BrIN3O3P/c11-8-5-7(13-15(8)19-12)9(16)14-3-1-6(2-4-14)10(17)18/h5-6,19H,1-4H2,(H,17,18)
InChIKeyQTBWDRFTMUXQHS-UHFFFAOYSA-N
MW460.01 g/mol
LogP2.37
Rot. Bonds3

About 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid

1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid (PubChem CID 163294913) has the molecular formula C10H12BrIN3O3P and a molecular weight of 460.01 g/mol. Its IUPAC name is 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid
PubChem CID163294913
Molecular FormulaC10H12BrIN3O3P
Molecular Weight460.01 g/mol
Exact Mass458.88
IUPAC Name1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(Br)n(PI)n2)CC1
InChIInChI=1S/C10H12BrIN3O3P/c11-8-5-7(13-15(8)19-12)9(16)14-3-1-6(2-4-14)10(17)18/h5-6,19H,1-4H2,(H,17,18)
InChIKeyQTBWDRFTMUXQHS-UHFFFAOYSA-N
XLogP2.37
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.01
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid (CID 163294913) is 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2cc(Br)n(PI)n2)CC1.
What is the InChIKey of 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is QTBWDRFTMUXQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrIN3O3P/c11-8-5-7(13-15(8)19-12)9(16)14-3-1-6(2-4-14)10(17)18/h5-6,19H,1-4H2,(H,17,18).
What are the key properties of 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid?
1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 460.01 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 163294913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).