3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate

C13H22BrN3O2 — CID 174626038

IUPAC3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate
SMILESBrc1cnn(C2CCCNC2)c1.CC(C)(C)OC=O
InChIInChI=1S/C8H12BrN3.C5H10O2/c9-7-4-11-12(6-7)8-2-1-3-10-5-8;1-5(2,3)7-4-6/h4,6,8,10H,1-3,5H2;4H,1-3H3
InChIKeySHCTZMFPRAXDKJ-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.53
Rot. Bonds2

About 3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate

3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate (PubChem CID 174626038) has the molecular formula C13H22BrN3O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate
PubChem CID174626038
Molecular FormulaC13H22BrN3O2
Molecular Weight332.24 g/mol
Exact Mass331.09
IUPAC Name3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate
SMILESBrc1cnn(C2CCCNC2)c1.CC(C)(C)OC=O
InChIInChI=1S/C8H12BrN3.C5H10O2/c9-7-4-11-12(6-7)8-2-1-3-10-5-8;1-5(2,3)7-4-6/h4,6,8,10H,1-3,5H2;4H,1-3H3
InChIKeySHCTZMFPRAXDKJ-UHFFFAOYSA-N
XLogP2.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate?
The IUPAC name of 3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate (CID 174626038) is 3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate is Brc1cnn(C2CCCNC2)c1.CC(C)(C)OC=O.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate?
The InChIKey is SHCTZMFPRAXDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3.C5H10O2/c9-7-4-11-12(6-7)8-2-1-3-10-5-8;1-5(2,3)7-4-6/h4,6,8,10H,1-3,5H2;4H,1-3H3.
What are the key properties of 3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate?
3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate has a molecular weight of 332.24 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate is sourced from PubChem (CID 174626038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).