tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate

C15H19ClN4O2 — CID 177223171

IUPACtert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc3ccc(Cl)nc3n2)C1
InChIInChI=1S/C15H19ClN4O2/c1-15(2,3)22-14(21)19-6-10(7-19)8-20-9-11-4-5-12(16)17-13(11)18-20/h4-5,9-10H,6-8H2,1-3H3
InChIKeyTVHAFMVSDZYEDZ-UHFFFAOYSA-N
MW322.80 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate (PubChem CID 177223171) has the molecular formula C15H19ClN4O2 and a molecular weight of 322.80 g/mol. Its IUPAC name is tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate
PubChem CID177223171
Molecular FormulaC15H19ClN4O2
Molecular Weight322.80 g/mol
Exact Mass322.12
IUPAC Nametert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc3ccc(Cl)nc3n2)C1
InChIInChI=1S/C15H19ClN4O2/c1-15(2,3)22-14(21)19-6-10(7-19)8-20-9-11-4-5-12(16)17-13(11)18-20/h4-5,9-10H,6-8H2,1-3H3
InChIKeyTVHAFMVSDZYEDZ-UHFFFAOYSA-N
XLogP2.95
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate
CID 130407304
tert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate
CID 130407639
tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate
CID 67979283
tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 122240953
tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate
CID 130407162
tert-butyl 3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]azetidine-1-carboxylate
CID 67130938
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate
CID 166507590
tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate
CID 168687215
tert-butyl (3S)-3-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97171407
tert-butyl 2-chloro-8-(2-hydroxyethylamino)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 164855223
tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate
CID 154882833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate (CID 177223171) is tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cn2cc3ccc(Cl)nc3n2)C1.
What is the InChIKey of tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate?
The InChIKey is TVHAFMVSDZYEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2/c1-15(2,3)22-14(21)19-6-10(7-19)8-20-9-11-4-5-12(16)17-13(11)18-20/h4-5,9-10H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate has a molecular weight of 322.80 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 177223171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).