tert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate

C12H18IN3O2 — CID 122240944

IUPACtert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc(I)cn2)C1
InChIInChI=1S/C12H18IN3O2/c1-12(2,3)18-11(17)15-5-9(6-15)7-16-8-10(13)4-14-16/h4,8-9H,5-7H2,1-3H3
InChIKeyORCRBWWBEIZCIA-UHFFFAOYSA-N
MW363.20 g/mol
LogP2.35
Rot. Bonds2

About tert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate (PubChem CID 122240944) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is tert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate
PubChem CID122240944
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Nametert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc(I)cn2)C1
InChIInChI=1S/C12H18IN3O2/c1-12(2,3)18-11(17)15-5-9(6-15)7-16-8-10(13)4-14-16/h4,8-9H,5-7H2,1-3H3
InChIKeyORCRBWWBEIZCIA-UHFFFAOYSA-N
XLogP2.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Boc-4-iodopyrazole
CID 17750224
tert-Butyl 3-(4-bromo-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 50986398
(1-((1-(tert-Butoxycarbonyl)azetidin-3-yl)methyl)-1H-pyrazol-4-yl)boronic acid pinacol ester
CID 59599447
tert-butyl 3-(4-ethynyl-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 122241583
tert-butyl 4-methyl-1H-pyrazole-1-carboxylate
CID 23021524
tert-Butyl 4-(4-iodo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 45480389
Tert-butyl 3-fluoro-4-(4-iodopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 89814846
Tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate
CID 129251930
Tert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 141337589
tert-Butyl (3S,4S)-3-fluoro-4-(4-iodo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 146567961
tert-butyl (3S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate
CID 153567146
Tert-butyl 3-(4-fluoropyrazol-1-yl)azetidine-1-carboxylate
CID 169611610

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate (CID 122240944) is tert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cn2cc(I)cn2)C1.
What is the InChIKey of tert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate?
The InChIKey is ORCRBWWBEIZCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2/c1-12(2,3)18-11(17)15-5-9(6-15)7-16-8-10(13)4-14-16/h4,8-9H,5-7H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate has a molecular weight of 363.20 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-iodopyrazol-1-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 122240944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).