1-(3,3-difluorocyclopentyl)-3-iodo-5-(oxolan-3-yl)pyrazole

C12H15F2IN2O — CID 90286610

IUPAC1-(3,3-difluorocyclopentyl)-3-iodo-5-(oxolan-3-yl)pyrazole
SMILESFC1(F)CCC(n2nc(I)cc2C2CCOC2)C1
InChIInChI=1S/C12H15F2IN2O/c13-12(14)3-1-9(6-12)17-10(5-11(15)16-17)8-2-4-18-7-8/h5,8-9H,1-4,6-7H2
InChIKeyHOUASDGGUXUOSL-UHFFFAOYSA-N
MW368.17 g/mol
LogP3.35
Rot. Bonds2

About 1-(3,3-difluorocyclopentyl)-3-iodo-5-(oxolan-3-yl)pyrazole

1-(3,3-difluorocyclopentyl)-3-iodo-5-(oxolan-3-yl)pyrazole (PubChem CID 90286610) has the molecular formula C12H15F2IN2O and a molecular weight of 368.17 g/mol. Its IUPAC name is 1-(3,3-difluorocyclopentyl)-3-iodo-5-(oxolan-3-yl)pyrazole.

Molecular Properties

Compound Name1-(3,3-difluorocyclopentyl)-3-iodo-5-(oxolan-3-yl)pyrazole
PubChem CID90286610
Molecular FormulaC12H15F2IN2O
Molecular Weight368.17 g/mol
Exact Mass368.02
IUPAC Name1-(3,3-difluorocyclopentyl)-3-iodo-5-(oxolan-3-yl)pyrazole
SMILESFC1(F)CCC(n2nc(I)cc2C2CCOC2)C1
InChIInChI=1S/C12H15F2IN2O/c13-12(14)3-1-9(6-12)17-10(5-11(15)16-17)8-2-4-18-7-8/h5,8-9H,1-4,6-7H2
InChIKeyHOUASDGGUXUOSL-UHFFFAOYSA-N
XLogP3.35
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 53.35
H-Bond Donors ≤ 50
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 1-(3,3-difluorocyclopentyl)-3-iodo-5-(oxolan-3-yl)pyrazole?
The IUPAC name of 1-(3,3-difluorocyclopentyl)-3-iodo-5-(oxolan-3-yl)pyrazole (CID 90286610) is 1-(3,3-difluorocyclopentyl)-3-iodo-5-(oxolan-3-yl)pyrazole.
What is the SMILES notation for 1-(3,3-difluorocyclopentyl)-3-iodo-5-(oxolan-3-yl)pyrazole?
The canonical SMILES for 1-(3,3-difluorocyclopentyl)-3-iodo-5-(oxolan-3-yl)pyrazole is FC1(F)CCC(n2nc(I)cc2C2CCOC2)C1.
What is the InChIKey of 1-(3,3-difluorocyclopentyl)-3-iodo-5-(oxolan-3-yl)pyrazole?
The InChIKey is HOUASDGGUXUOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2IN2O/c13-12(14)3-1-9(6-12)17-10(5-11(15)16-17)8-2-4-18-7-8/h5,8-9H,1-4,6-7H2.
What are the key properties of 1-(3,3-difluorocyclopentyl)-3-iodo-5-(oxolan-3-yl)pyrazole?
1-(3,3-difluorocyclopentyl)-3-iodo-5-(oxolan-3-yl)pyrazole has a molecular weight of 368.17 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclopentyl)-3-iodo-5-(oxolan-3-yl)pyrazole is sourced from PubChem (CID 90286610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).