1-(3,3-difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole;ethane

C14H22F2N2O — CID 144669776

IUPAC1-(3,3-difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole;ethane
SMILESCC.Cc1cc(C2CCOC2)n(C2CC(F)(F)C2)n1
InChIInChI=1S/C12H16F2N2O.C2H6/c1-8-4-11(9-2-3-17-7-9)16(15-8)10-5-12(13,14)6-10;1-2/h4,9-10H,2-3,5-7H2,1H3;1-2H3
InChIKeyRNUBQIFKZDIJCX-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.69
Rot. Bonds2

About 1-(3,3-difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole;ethane

1-(3,3-difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole;ethane (PubChem CID 144669776) has the molecular formula C14H22F2N2O and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole;ethane.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole;ethane
PubChem CID144669776
Molecular FormulaC14H22F2N2O
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name1-(3,3-difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole;ethane
SMILESCC.Cc1cc(C2CCOC2)n(C2CC(F)(F)C2)n1
InChIInChI=1S/C12H16F2N2O.C2H6/c1-8-4-11(9-2-3-17-7-9)16(15-8)10-5-12(13,14)6-10;1-2/h4,9-10H,2-3,5-7H2,1H3;1-2H3
InChIKeyRNUBQIFKZDIJCX-UHFFFAOYSA-N
XLogP3.69
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.69
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-methyl-5-(oxolan-3-yl)pyrazole;ethane?
The IUPAC name of 1-(3,3-difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole;ethane (CID 144669776) is 1-(3,3-difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole;ethane.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole;ethane?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole;ethane is CC.Cc1cc(C2CCOC2)n(C2CC(F)(F)C2)n1.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole;ethane?
The InChIKey is RNUBQIFKZDIJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O.C2H6/c1-8-4-11(9-2-3-17-7-9)16(15-8)10-5-12(13,14)6-10;1-2/h4,9-10H,2-3,5-7H2,1H3;1-2H3.
What are the key properties of 1-(3,3-difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole;ethane?
1-(3,3-difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole;ethane has a molecular weight of 272.34 g/mol, XLogP of 3.69, 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-methyl-5-(oxolan-3-yl)pyrazole;ethane is sourced from PubChem (CID 144669776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).