1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate

C11H18IN3O2 — CID 174569695

IUPAC1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate
SMILESCC(C)(C)OC=O.Ic1cnn(C2CNC2)c1
InChIInChI=1S/C6H8IN3.C5H10O2/c7-5-1-9-10(4-5)6-2-8-3-6;1-5(2,3)7-4-6/h1,4,6,8H,2-3H2;4H,1-3H3
InChIKeyBIQDDZZAAVQLJL-UHFFFAOYSA-N
MW351.19 g/mol
LogP1.59
Rot. Bonds2

About 1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate

1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate (PubChem CID 174569695) has the molecular formula C11H18IN3O2 and a molecular weight of 351.19 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate.

Molecular Properties

Compound Name1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate
PubChem CID174569695
Molecular FormulaC11H18IN3O2
Molecular Weight351.19 g/mol
Exact Mass351.04
IUPAC Name1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate
SMILESCC(C)(C)OC=O.Ic1cnn(C2CNC2)c1
InChIInChI=1S/C6H8IN3.C5H10O2/c7-5-1-9-10(4-5)6-2-8-3-6;1-5(2,3)7-4-6/h1,4,6,8H,2-3H2;4H,1-3H3
InChIKeyBIQDDZZAAVQLJL-UHFFFAOYSA-N
XLogP1.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate?
The IUPAC name of 1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate (CID 174569695) is 1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate.
What is the SMILES notation for 1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate?
The canonical SMILES for 1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate is CC(C)(C)OC=O.Ic1cnn(C2CNC2)c1.
What is the InChIKey of 1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate?
The InChIKey is BIQDDZZAAVQLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8IN3.C5H10O2/c7-5-1-9-10(4-5)6-2-8-3-6;1-5(2,3)7-4-6/h1,4,6,8H,2-3H2;4H,1-3H3.
What are the key properties of 1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate?
1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate has a molecular weight of 351.19 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate is sourced from PubChem (CID 174569695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).