butyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate

C13H20BrN3O2 — CID 160545181

IUPACbutyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(n2nccc2Br)CC1
InChIInChI=1S/C13H20BrN3O2/c1-2-3-10-19-13(18)16-8-5-11(6-9-16)17-12(14)4-7-15-17/h4,7,11H,2-3,5-6,8-10H2,1H3
InChIKeyQXIDUTHYLBYKSL-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.22
Rot. Bonds4

About butyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate

butyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 160545181) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is butyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate
PubChem CID160545181
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Namebutyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(n2nccc2Br)CC1
InChIInChI=1S/C13H20BrN3O2/c1-2-3-10-19-13(18)16-8-5-11(6-9-16)17-12(14)4-7-15-17/h4,7,11H,2-3,5-6,8-10H2,1H3
InChIKeyQXIDUTHYLBYKSL-UHFFFAOYSA-N
XLogP3.22
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of butyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate (CID 160545181) is butyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for butyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate is CCCCOC(=O)N1CCC(n2nccc2Br)CC1.
What is the InChIKey of butyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is QXIDUTHYLBYKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-2-3-10-19-13(18)16-8-5-11(6-9-16)17-12(14)4-7-15-17/h4,7,11H,2-3,5-6,8-10H2,1H3.
What are the key properties of butyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate?
butyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 330.23 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 160545181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).