tert-butyl 3-[(3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]azetidine-1-carboxylate

C15H19IN4O2 — CID 164736270

IUPACtert-butyl 3-[(3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2nc(I)c3cnccc32)C1
InChIInChI=1S/C15H19IN4O2/c1-15(2,3)22-14(21)19-7-10(8-19)9-20-12-4-5-17-6-11(12)13(16)18-20/h4-6,10H,7-9H2,1-3H3
InChIKeyPGBGQVMHMBHOCH-UHFFFAOYSA-N
MW414.25 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl 3-[(3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]azetidine-1-carboxylate (PubChem CID 164736270) has the molecular formula C15H19IN4O2 and a molecular weight of 414.25 g/mol. Its IUPAC name is tert-butyl 3-[(3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]azetidine-1-carboxylate
PubChem CID164736270
Molecular FormulaC15H19IN4O2
Molecular Weight414.25 g/mol
Exact Mass414.06
IUPAC Nametert-butyl 3-[(3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2nc(I)c3cnccc32)C1
InChIInChI=1S/C15H19IN4O2/c1-15(2,3)22-14(21)19-7-10(8-19)9-20-12-4-5-17-6-11(12)13(16)18-20/h4-6,10H,7-9H2,1-3H3
InChIKeyPGBGQVMHMBHOCH-UHFFFAOYSA-N
XLogP2.90
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
CID 147712250
tert-butyl 3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
CID 130248062
tert-butyl 1-(cyclopropylmethyl)-2-oxoimidazo[4,5-c]pyridine-3-carboxylate
CID 18334928
tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate
CID 168687215
tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate
CID 67979283
tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 118519835
tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate
CID 154882833
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl 3-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]azetidine-1-carboxylate
CID 168981233
4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid
CID 130248878
tert-butyl 3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 134489141
tert-butyl 3-[[(1S)-1-pyridin-4-ylethyl]amino]azetidine-1-carboxylate
CID 81405804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]azetidine-1-carboxylate (CID 164736270) is tert-butyl 3-[(3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cn2nc(I)c3cnccc32)C1.
What is the InChIKey of tert-butyl 3-[(3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]azetidine-1-carboxylate?
The InChIKey is PGBGQVMHMBHOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN4O2/c1-15(2,3)22-14(21)19-7-10(8-19)9-20-12-4-5-17-6-11(12)13(16)18-20/h4-6,10H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]azetidine-1-carboxylate has a molecular weight of 414.25 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 164736270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).