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

C13H18F2N2O — CID 134316874

IUPAC1-(3,3-difluorocyclopentyl)-3-methyl-5-(oxolan-3-yl)pyrazole
SMILESCc1cc(C2CCOC2)n(C2CCC(F)(F)C2)n1
InChIInChI=1S/C13H18F2N2O/c1-9-6-12(10-3-5-18-8-10)17(16-9)11-2-4-13(14,15)7-11/h6,10-11H,2-5,7-8H2,1H3
InChIKeyTUVXBYOHCWSZER-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.06
Rot. Bonds2

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

1-(3,3-difluorocyclopentyl)-3-methyl-5-(oxolan-3-yl)pyrazole (PubChem CID 134316874) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(3,3-difluorocyclopentyl)-3-methyl-5-(oxolan-3-yl)pyrazole.

Molecular Properties

Compound Name1-(3,3-difluorocyclopentyl)-3-methyl-5-(oxolan-3-yl)pyrazole
PubChem CID134316874
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-(3,3-difluorocyclopentyl)-3-methyl-5-(oxolan-3-yl)pyrazole
SMILESCc1cc(C2CCOC2)n(C2CCC(F)(F)C2)n1
InChIInChI=1S/C13H18F2N2O/c1-9-6-12(10-3-5-18-8-10)17(16-9)11-2-4-13(14,15)7-11/h6,10-11H,2-5,7-8H2,1H3
InChIKeyTUVXBYOHCWSZER-UHFFFAOYSA-N
XLogP3.06
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclopentyl)-3-methyl-5-(oxolan-3-yl)pyrazole?
The IUPAC name of 1-(3,3-difluorocyclopentyl)-3-methyl-5-(oxolan-3-yl)pyrazole (CID 134316874) is 1-(3,3-difluorocyclopentyl)-3-methyl-5-(oxolan-3-yl)pyrazole.
What is the SMILES notation for 1-(3,3-difluorocyclopentyl)-3-methyl-5-(oxolan-3-yl)pyrazole?
The canonical SMILES for 1-(3,3-difluorocyclopentyl)-3-methyl-5-(oxolan-3-yl)pyrazole is Cc1cc(C2CCOC2)n(C2CCC(F)(F)C2)n1.
What is the InChIKey of 1-(3,3-difluorocyclopentyl)-3-methyl-5-(oxolan-3-yl)pyrazole?
The InChIKey is TUVXBYOHCWSZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-9-6-12(10-3-5-18-8-10)17(16-9)11-2-4-13(14,15)7-11/h6,10-11H,2-5,7-8H2,1H3.
What are the key properties of 1-(3,3-difluorocyclopentyl)-3-methyl-5-(oxolan-3-yl)pyrazole?
1-(3,3-difluorocyclopentyl)-3-methyl-5-(oxolan-3-yl)pyrazole has a molecular weight of 256.30 g/mol, XLogP of 3.06, 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-methyl-5-(oxolan-3-yl)pyrazole is sourced from PubChem (CID 134316874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).