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

C11H13F2IN2O — CID 90286684

IUPAC1-(3,3-difluorocyclobutyl)-3-iodo-5-(oxolan-3-yl)pyrazole
SMILESFC1(F)CC(n2nc(I)cc2C2CCOC2)C1
InChIInChI=1S/C11H13F2IN2O/c12-11(13)4-8(5-11)16-9(3-10(14)15-16)7-1-2-17-6-7/h3,7-8H,1-2,4-6H2
InChIKeyMDKICOXVQVHHDT-UHFFFAOYSA-N
MW354.14 g/mol
LogP2.96
Rot. Bonds2

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

1-(3,3-difluorocyclobutyl)-3-iodo-5-(oxolan-3-yl)pyrazole (PubChem CID 90286684) has the molecular formula C11H13F2IN2O and a molecular weight of 354.14 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-3-iodo-5-(oxolan-3-yl)pyrazole.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)-3-iodo-5-(oxolan-3-yl)pyrazole
PubChem CID90286684
Molecular FormulaC11H13F2IN2O
Molecular Weight354.14 g/mol
Exact Mass354.00
IUPAC Name1-(3,3-difluorocyclobutyl)-3-iodo-5-(oxolan-3-yl)pyrazole
SMILESFC1(F)CC(n2nc(I)cc2C2CCOC2)C1
InChIInChI=1S/C11H13F2IN2O/c12-11(13)4-8(5-11)16-9(3-10(14)15-16)7-1-2-17-6-7/h3,7-8H,1-2,4-6H2
InChIKeyMDKICOXVQVHHDT-UHFFFAOYSA-N
XLogP2.96
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 52.96
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-difluorocyclobutyl)-3-iodo-5-(oxolan-3-yl)pyrazole?
The IUPAC name of 1-(3,3-difluorocyclobutyl)-3-iodo-5-(oxolan-3-yl)pyrazole (CID 90286684) is 1-(3,3-difluorocyclobutyl)-3-iodo-5-(oxolan-3-yl)pyrazole.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-3-iodo-5-(oxolan-3-yl)pyrazole?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)-3-iodo-5-(oxolan-3-yl)pyrazole is FC1(F)CC(n2nc(I)cc2C2CCOC2)C1.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)-3-iodo-5-(oxolan-3-yl)pyrazole?
The InChIKey is MDKICOXVQVHHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2IN2O/c12-11(13)4-8(5-11)16-9(3-10(14)15-16)7-1-2-17-6-7/h3,7-8H,1-2,4-6H2.
What are the key properties of 1-(3,3-difluorocyclobutyl)-3-iodo-5-(oxolan-3-yl)pyrazole?
1-(3,3-difluorocyclobutyl)-3-iodo-5-(oxolan-3-yl)pyrazole has a molecular weight of 354.14 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclobutyl)-3-iodo-5-(oxolan-3-yl)pyrazole is sourced from PubChem (CID 90286684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).