tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;ethane

C18H26BrClN4O2 — CID 143440311

IUPACtert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCCC(c2cc(Cl)n3ncc(Br)c3n2)C1
InChIInChI=1S/C16H20BrClN4O2.C2H6/c1-16(2,3)24-15(23)21-6-4-5-10(9-21)12-7-13(18)22-14(20-12)11(17)8-19-22;1-2/h7-8,10H,4-6,9H2,1-3H3;1-2H3
InChIKeyZDAZDQVJCDUMEJ-UHFFFAOYSA-N
MW445.79 g/mol
LogP5.29
Rot. Bonds1

About tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;ethane

tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;ethane (PubChem CID 143440311) has the molecular formula C18H26BrClN4O2 and a molecular weight of 445.79 g/mol. Its IUPAC name is tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;ethane
PubChem CID143440311
Molecular FormulaC18H26BrClN4O2
Molecular Weight445.79 g/mol
Exact Mass444.09
IUPAC Nametert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCCC(c2cc(Cl)n3ncc(Br)c3n2)C1
InChIInChI=1S/C16H20BrClN4O2.C2H6/c1-16(2,3)24-15(23)21-6-4-5-10(9-21)12-7-13(18)22-14(20-12)11(17)8-19-22;1-2/h7-8,10H,4-6,9H2,1-3H3;1-2H3
InChIKeyZDAZDQVJCDUMEJ-UHFFFAOYSA-N
XLogP5.29
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.79
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;ethane (CID 143440311) is tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCCC(c2cc(Cl)n3ncc(Br)c3n2)C1.
What is the InChIKey of tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;ethane?
The InChIKey is ZDAZDQVJCDUMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN4O2.C2H6/c1-16(2,3)24-15(23)21-6-4-5-10(9-21)12-7-13(18)22-14(20-12)11(17)8-19-22;1-2/h7-8,10H,4-6,9H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;ethane?
tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;ethane has a molecular weight of 445.79 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;ethane is sourced from PubChem (CID 143440311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).