tert-butyl 3-(3-chloro-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)azetidine-1-carboxylate

C13H16ClN5O3 — CID 163374258

IUPACtert-butyl 3-(3-chloro-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2c(=O)[nH]c3nnc(Cl)cc32)C1
InChIInChI=1S/C13H16ClN5O3/c1-13(2,3)22-12(21)18-5-7(6-18)19-8-4-9(14)16-17-10(8)15-11(19)20/h4,7H,5-6H2,1-3H3,(H,15,17,20)
InChIKeyBVRWYIMJQHVFLT-UHFFFAOYSA-N
MW325.76 g/mol
LogP1.56
Rot. Bonds1

About tert-butyl 3-(3-chloro-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)azetidine-1-carboxylate

tert-butyl 3-(3-chloro-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)azetidine-1-carboxylate (PubChem CID 163374258) has the molecular formula C13H16ClN5O3 and a molecular weight of 325.76 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)azetidine-1-carboxylate
PubChem CID163374258
Molecular FormulaC13H16ClN5O3
Molecular Weight325.76 g/mol
Exact Mass325.09
IUPAC Nametert-butyl 3-(3-chloro-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2c(=O)[nH]c3nnc(Cl)cc32)C1
InChIInChI=1S/C13H16ClN5O3/c1-13(2,3)22-12(21)18-5-7(6-18)19-8-4-9(14)16-17-10(8)15-11(19)20/h4,7H,5-6H2,1-3H3,(H,15,17,20)
InChIKeyBVRWYIMJQHVFLT-UHFFFAOYSA-N
XLogP1.56
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-chloro-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)azetidine-1-carboxylate (CID 163374258) is tert-butyl 3-(3-chloro-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chloro-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chloro-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2c(=O)[nH]c3nnc(Cl)cc32)C1.
What is the InChIKey of tert-butyl 3-(3-chloro-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)azetidine-1-carboxylate?
The InChIKey is BVRWYIMJQHVFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O3/c1-13(2,3)22-12(21)18-5-7(6-18)19-8-4-9(14)16-17-10(8)15-11(19)20/h4,7H,5-6H2,1-3H3,(H,15,17,20).
What are the key properties of tert-butyl 3-(3-chloro-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)azetidine-1-carboxylate?
tert-butyl 3-(3-chloro-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)azetidine-1-carboxylate has a molecular weight of 325.76 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chloro-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)azetidine-1-carboxylate is sourced from PubChem (CID 163374258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).