tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate

C21H24BrN5O2 — CID 59392739

IUPACtert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4cccc(Br)c4n3)cn2)CC1
InChIInChI=1S/C21H24BrN5O2/c1-21(2,3)29-20(28)26-9-7-15(8-10-26)27-13-14(11-24-27)18-12-23-17-6-4-5-16(22)19(17)25-18/h4-6,11-13,15H,7-10H2,1-3H3
InChIKeyFNAFGPLQIMDELT-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.83
Rot. Bonds2

About tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 59392739) has the molecular formula C21H24BrN5O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID59392739
Molecular FormulaC21H24BrN5O2
Molecular Weight458.36 g/mol
Exact Mass457.11
IUPAC Nametert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4cccc(Br)c4n3)cn2)CC1
InChIInChI=1S/C21H24BrN5O2/c1-21(2,3)29-20(28)26-9-7-15(8-10-26)27-13-14(11-24-27)18-12-23-17-6-4-5-16(22)19(17)25-18/h4-6,11-13,15H,7-10H2,1-3H3
InChIKeyFNAFGPLQIMDELT-UHFFFAOYSA-N
XLogP4.83
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate 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 tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate (CID 59392739) is tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4cccc(Br)c4n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is FNAFGPLQIMDELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O2/c1-21(2,3)29-20(28)26-9-7-15(8-10-26)27-13-14(11-24-27)18-12-23-17-6-4-5-16(22)19(17)25-18/h4-6,11-13,15H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 458.36 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59392739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).