3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid

C12H14F2IN3O2 — CID 141405156

IUPAC3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(c2cc(I)nn2C2CCC(F)(F)C2)C1
InChIInChI=1S/C12H14F2IN3O2/c13-12(14)2-1-8(4-12)18-9(3-10(15)16-18)7-5-17(6-7)11(19)20/h3,7-8H,1-2,4-6H2,(H,19,20)
InChIKeyVJKGMZJATRQNTP-UHFFFAOYSA-N
MW397.16 g/mol
LogP2.93
Rot. Bonds2

About 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid

3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid (PubChem CID 141405156) has the molecular formula C12H14F2IN3O2 and a molecular weight of 397.16 g/mol. Its IUPAC name is 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid
PubChem CID141405156
Molecular FormulaC12H14F2IN3O2
Molecular Weight397.16 g/mol
Exact Mass397.01
IUPAC Name3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(c2cc(I)nn2C2CCC(F)(F)C2)C1
InChIInChI=1S/C12H14F2IN3O2/c13-12(14)2-1-8(4-12)18-9(3-10(15)16-18)7-5-17(6-7)11(19)20/h3,7-8H,1-2,4-6H2,(H,19,20)
InChIKeyVJKGMZJATRQNTP-UHFFFAOYSA-N
XLogP2.93
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.16
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid (CID 141405156) is 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid is O=C(O)N1CC(c2cc(I)nn2C2CCC(F)(F)C2)C1.
What is the InChIKey of 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid?
The InChIKey is VJKGMZJATRQNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2IN3O2/c13-12(14)2-1-8(4-12)18-9(3-10(15)16-18)7-5-17(6-7)11(19)20/h3,7-8H,1-2,4-6H2,(H,19,20).
What are the key properties of 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid?
3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid has a molecular weight of 397.16 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 141405156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).