tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate

C21H24ClN5O2 — CID 58857766

IUPACtert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1
InChIInChI=1S/C21H24ClN5O2/c1-21(2,3)29-20(28)26-11-9-25(10-12-26)19-8-7-18-23-14-17(27(18)24-19)15-5-4-6-16(22)13-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyPVQLPERCLYHWSY-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.11
Rot. Bonds2

About tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate (PubChem CID 58857766) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
PubChem CID58857766
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Nametert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1
InChIInChI=1S/C21H24ClN5O2/c1-21(2,3)29-20(28)26-11-9-25(10-12-26)19-8-7-18-23-14-17(27(18)24-19)15-5-4-6-16(22)13-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyPVQLPERCLYHWSY-UHFFFAOYSA-N
XLogP4.11
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate (CID 58857766) is tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1.
What is the InChIKey of tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate?
The InChIKey is PVQLPERCLYHWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-21(2,3)29-20(28)26-11-9-25(10-12-26)19-8-7-18-23-14-17(27(18)24-19)15-5-4-6-16(22)13-15/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate has a molecular weight of 413.91 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58857766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).