1-(3,3-difluorocyclopentyl)-3-iodo-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole

C14H18F2IN3O — CID 90292762

IUPAC1-(3,3-difluorocyclopentyl)-3-iodo-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole
SMILESFC1(F)CCC(n2nc(I)cc2C2CN(C3COC3)C2)C1
InChIInChI=1S/C14H18F2IN3O/c15-14(16)2-1-10(4-14)20-12(3-13(17)18-20)9-5-19(6-9)11-7-21-8-11/h3,9-11H,1-2,4-8H2
InChIKeyHUKZQULTIZETRX-UHFFFAOYSA-N
MW409.22 g/mol
LogP2.65
Rot. Bonds3

About 1-(3,3-difluorocyclopentyl)-3-iodo-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole

1-(3,3-difluorocyclopentyl)-3-iodo-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole (PubChem CID 90292762) has the molecular formula C14H18F2IN3O and a molecular weight of 409.22 g/mol. Its IUPAC name is 1-(3,3-difluorocyclopentyl)-3-iodo-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole.

Molecular Properties

Compound Name1-(3,3-difluorocyclopentyl)-3-iodo-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole
PubChem CID90292762
Molecular FormulaC14H18F2IN3O
Molecular Weight409.22 g/mol
Exact Mass409.05
IUPAC Name1-(3,3-difluorocyclopentyl)-3-iodo-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole
SMILESFC1(F)CCC(n2nc(I)cc2C2CN(C3COC3)C2)C1
InChIInChI=1S/C14H18F2IN3O/c15-14(16)2-1-10(4-14)20-12(3-13(17)18-20)9-5-19(6-9)11-7-21-8-11/h3,9-11H,1-2,4-8H2
InChIKeyHUKZQULTIZETRX-UHFFFAOYSA-N
XLogP2.65
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclopentyl)-3-iodo-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole?
The IUPAC name of 1-(3,3-difluorocyclopentyl)-3-iodo-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole (CID 90292762) is 1-(3,3-difluorocyclopentyl)-3-iodo-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole.
What is the SMILES notation for 1-(3,3-difluorocyclopentyl)-3-iodo-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole?
The canonical SMILES for 1-(3,3-difluorocyclopentyl)-3-iodo-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole is FC1(F)CCC(n2nc(I)cc2C2CN(C3COC3)C2)C1.
What is the InChIKey of 1-(3,3-difluorocyclopentyl)-3-iodo-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole?
The InChIKey is HUKZQULTIZETRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2IN3O/c15-14(16)2-1-10(4-14)20-12(3-13(17)18-20)9-5-19(6-9)11-7-21-8-11/h3,9-11H,1-2,4-8H2.
What are the key properties of 1-(3,3-difluorocyclopentyl)-3-iodo-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole?
1-(3,3-difluorocyclopentyl)-3-iodo-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole has a molecular weight of 409.22 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclopentyl)-3-iodo-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole is sourced from PubChem (CID 90292762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).