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

C13H18F2N2O — CID 123619943

IUPAC1-(3,3-difluorocyclobutyl)-3-ethyl-5-(oxolan-3-yl)pyrazole
SMILESCCc1cc(C2CCOC2)n(C2CC(F)(F)C2)n1
InChIInChI=1S/C13H18F2N2O/c1-2-10-5-12(9-3-4-18-8-9)17(16-10)11-6-13(14,15)7-11/h5,9,11H,2-4,6-8H2,1H3
InChIKeyPXJNRDQORIBHQN-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.92
Rot. Bonds3

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

1-(3,3-difluorocyclobutyl)-3-ethyl-5-(oxolan-3-yl)pyrazole (PubChem CID 123619943) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-3-ethyl-5-(oxolan-3-yl)pyrazole.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)-3-ethyl-5-(oxolan-3-yl)pyrazole
PubChem CID123619943
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-(3,3-difluorocyclobutyl)-3-ethyl-5-(oxolan-3-yl)pyrazole
SMILESCCc1cc(C2CCOC2)n(C2CC(F)(F)C2)n1
InChIInChI=1S/C13H18F2N2O/c1-2-10-5-12(9-3-4-18-8-9)17(16-10)11-6-13(14,15)7-11/h5,9,11H,2-4,6-8H2,1H3
InChIKeyPXJNRDQORIBHQN-UHFFFAOYSA-N
XLogP2.92
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclobutyl)-3-ethyl-5-(oxolan-3-yl)pyrazole?
The IUPAC name of 1-(3,3-difluorocyclobutyl)-3-ethyl-5-(oxolan-3-yl)pyrazole (CID 123619943) is 1-(3,3-difluorocyclobutyl)-3-ethyl-5-(oxolan-3-yl)pyrazole.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-3-ethyl-5-(oxolan-3-yl)pyrazole?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)-3-ethyl-5-(oxolan-3-yl)pyrazole is CCc1cc(C2CCOC2)n(C2CC(F)(F)C2)n1.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)-3-ethyl-5-(oxolan-3-yl)pyrazole?
The InChIKey is PXJNRDQORIBHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-2-10-5-12(9-3-4-18-8-9)17(16-10)11-6-13(14,15)7-11/h5,9,11H,2-4,6-8H2,1H3.
What are the key properties of 1-(3,3-difluorocyclobutyl)-3-ethyl-5-(oxolan-3-yl)pyrazole?
1-(3,3-difluorocyclobutyl)-3-ethyl-5-(oxolan-3-yl)pyrazole has a molecular weight of 256.30 g/mol, XLogP of 2.92, 3 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-ethyl-5-(oxolan-3-yl)pyrazole is sourced from PubChem (CID 123619943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).