tert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate

C14H20BrN3O3 — CID 139535575

IUPACtert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc(C=O)c2Br)CC1
InChIInChI=1S/C14H20BrN3O3/c1-14(2,3)21-13(20)17-6-4-11(5-7-17)18-12(15)10(9-19)8-16-18/h8-9,11H,4-7H2,1-3H3
InChIKeyJBVUEOHFYHLXLD-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 139535575) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate
PubChem CID139535575
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Nametert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc(C=O)c2Br)CC1
InChIInChI=1S/C14H20BrN3O3/c1-14(2,3)21-13(20)17-6-4-11(5-7-17)18-12(15)10(9-19)8-16-18/h8-9,11H,4-7H2,1-3H3
InChIKeyJBVUEOHFYHLXLD-UHFFFAOYSA-N
XLogP3.03
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate (CID 139535575) is tert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc(C=O)c2Br)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is JBVUEOHFYHLXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-14(2,3)21-13(20)17-6-4-11(5-7-17)18-12(15)10(9-19)8-16-18/h8-9,11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 358.24 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-4-formylpyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 139535575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).