tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate

C11H16IN3O2 — CID 90292754

IUPACtert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(I)n[nH]2)C1
InChIInChI=1S/C11H16IN3O2/c1-11(2,3)17-10(16)15-5-7(6-15)8-4-9(12)14-13-8/h4,7H,5-6H2,1-3H3,(H,13,14)
InChIKeyUWVSDCBLBIKNIN-UHFFFAOYSA-N
MW349.17 g/mol
LogP2.35
Rot. Bonds1

About tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate

tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate (PubChem CID 90292754) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate
PubChem CID90292754
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Nametert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(I)n[nH]2)C1
InChIInChI=1S/C11H16IN3O2/c1-11(2,3)17-10(16)15-5-7(6-15)8-4-9(12)14-13-8/h4,7H,5-6H2,1-3H3,(H,13,14)
InChIKeyUWVSDCBLBIKNIN-UHFFFAOYSA-N
XLogP2.35
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
CID 163403835
tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate
CID 155674427
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(6-methylpyridazin-3-yl)azetidine-1-carboxylate
CID 168895574
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl 4-(5-piperidin-3-yl-1H-pyrazol-3-yl)piperazine-1-carboxylate
CID 126817959
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 23531038
tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 146098685
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate (CID 90292754) is tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc(I)n[nH]2)C1.
What is the InChIKey of tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate?
The InChIKey is UWVSDCBLBIKNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c1-11(2,3)17-10(16)15-5-7(6-15)8-4-9(12)14-13-8/h4,7H,5-6H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate?
tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate has a molecular weight of 349.17 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate is sourced from PubChem (CID 90292754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).