tert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate

C19H23BrN6O2 — CID 67443662

IUPACtert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4nnc(Br)n4c3)cn2)CC1
InChIInChI=1S/C19H23BrN6O2/c1-19(2,3)28-18(27)24-8-6-15(7-9-24)26-12-14(10-21-26)13-4-5-16-22-23-17(20)25(16)11-13/h4-5,10-12,15H,6-9H2,1-3H3
InChIKeyLLUUAKAHXNHYFD-UHFFFAOYSA-N
MW447.34 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67443662) has the molecular formula C19H23BrN6O2 and a molecular weight of 447.34 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67443662
Molecular FormulaC19H23BrN6O2
Molecular Weight447.34 g/mol
Exact Mass446.11
IUPAC Nametert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4nnc(Br)n4c3)cn2)CC1
InChIInChI=1S/C19H23BrN6O2/c1-19(2,3)28-18(27)24-8-6-15(7-9-24)26-12-14(10-21-26)13-4-5-16-22-23-17(20)25(16)11-13/h4-5,10-12,15H,6-9H2,1-3H3
InChIKeyLLUUAKAHXNHYFD-UHFFFAOYSA-N
XLogP3.93
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 53595095
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CID 56779135
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CID 56887853
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CID 97520795
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate (CID 67443662) is tert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4nnc(Br)n4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is LLUUAKAHXNHYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN6O2/c1-19(2,3)28-18(27)24-8-6-15(7-9-24)26-12-14(10-21-26)13-4-5-16-22-23-17(20)25(16)11-13/h4-5,10-12,15H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 447.34 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67443662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).