1-(3,3-difluorocyclobutyl)-4-(oxan-2-yl)pyrazole

C12H16F2N2O — CID 166123114

IUPAC1-(3,3-difluorocyclobutyl)-4-(oxan-2-yl)pyrazole
SMILESFC1(F)CC(n2cc(C3CCCCO3)cn2)C1
InChIInChI=1S/C12H16F2N2O/c13-12(14)5-10(6-12)16-8-9(7-15-16)11-3-1-2-4-17-11/h7-8,10-11H,1-6H2
InChIKeyILFWNIIBFPMKIQ-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.09
Rot. Bonds2

About 1-(3,3-difluorocyclobutyl)-4-(oxan-2-yl)pyrazole

1-(3,3-difluorocyclobutyl)-4-(oxan-2-yl)pyrazole (PubChem CID 166123114) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-4-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)-4-(oxan-2-yl)pyrazole
PubChem CID166123114
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-(3,3-difluorocyclobutyl)-4-(oxan-2-yl)pyrazole
SMILESFC1(F)CC(n2cc(C3CCCCO3)cn2)C1
InChIInChI=1S/C12H16F2N2O/c13-12(14)5-10(6-12)16-8-9(7-15-16)11-3-1-2-4-17-11/h7-8,10-11H,1-6H2
InChIKeyILFWNIIBFPMKIQ-UHFFFAOYSA-N
XLogP3.09
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.09
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)-4-(oxan-2-yl)pyrazole?
The IUPAC name of 1-(3,3-difluorocyclobutyl)-4-(oxan-2-yl)pyrazole (CID 166123114) is 1-(3,3-difluorocyclobutyl)-4-(oxan-2-yl)pyrazole.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-4-(oxan-2-yl)pyrazole?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)-4-(oxan-2-yl)pyrazole is FC1(F)CC(n2cc(C3CCCCO3)cn2)C1.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)-4-(oxan-2-yl)pyrazole?
The InChIKey is ILFWNIIBFPMKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c13-12(14)5-10(6-12)16-8-9(7-15-16)11-3-1-2-4-17-11/h7-8,10-11H,1-6H2.
What are the key properties of 1-(3,3-difluorocyclobutyl)-4-(oxan-2-yl)pyrazole?
1-(3,3-difluorocyclobutyl)-4-(oxan-2-yl)pyrazole has a molecular weight of 242.27 g/mol, XLogP of 3.09, 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)-4-(oxan-2-yl)pyrazole is sourced from PubChem (CID 166123114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).