4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-[2-(1,3-dioxolan-2-yl)ethyl]triazole

C12H15F2N5O2 — CID 167869994

IUPAC4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-[2-(1,3-dioxolan-2-yl)ethyl]triazole
SMILESFC(F)Cn1ccc(-c2cn(CCC3OCCO3)nn2)n1
InChIInChI=1S/C12H15F2N5O2/c13-11(14)8-18-3-1-9(16-18)10-7-19(17-15-10)4-2-12-20-5-6-21-12/h1,3,7,11-12H,2,4-6,8H2
InChIKeyIWEIVCJMZCQALN-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.17
Rot. Bonds6

About 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-[2-(1,3-dioxolan-2-yl)ethyl]triazole

4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-[2-(1,3-dioxolan-2-yl)ethyl]triazole (PubChem CID 167869994) has the molecular formula C12H15F2N5O2 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-[2-(1,3-dioxolan-2-yl)ethyl]triazole.

Molecular Properties

Compound Name4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-[2-(1,3-dioxolan-2-yl)ethyl]triazole
PubChem CID167869994
Molecular FormulaC12H15F2N5O2
Molecular Weight299.28 g/mol
Exact Mass299.12
IUPAC Name4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-[2-(1,3-dioxolan-2-yl)ethyl]triazole
SMILESFC(F)Cn1ccc(-c2cn(CCC3OCCO3)nn2)n1
InChIInChI=1S/C12H15F2N5O2/c13-11(14)8-18-3-1-9(16-18)10-7-19(17-15-10)4-2-12-20-5-6-21-12/h1,3,7,11-12H,2,4-6,8H2
InChIKeyIWEIVCJMZCQALN-UHFFFAOYSA-N
XLogP1.17
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-[2-(1,3-dioxolan-2-yl)ethyl]triazole?
The IUPAC name of 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-[2-(1,3-dioxolan-2-yl)ethyl]triazole (CID 167869994) is 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-[2-(1,3-dioxolan-2-yl)ethyl]triazole.
What is the SMILES notation for 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-[2-(1,3-dioxolan-2-yl)ethyl]triazole?
The canonical SMILES for 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-[2-(1,3-dioxolan-2-yl)ethyl]triazole is FC(F)Cn1ccc(-c2cn(CCC3OCCO3)nn2)n1.
What is the InChIKey of 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-[2-(1,3-dioxolan-2-yl)ethyl]triazole?
The InChIKey is IWEIVCJMZCQALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N5O2/c13-11(14)8-18-3-1-9(16-18)10-7-19(17-15-10)4-2-12-20-5-6-21-12/h1,3,7,11-12H,2,4-6,8H2.
What are the key properties of 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-[2-(1,3-dioxolan-2-yl)ethyl]triazole?
4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-[2-(1,3-dioxolan-2-yl)ethyl]triazole has a molecular weight of 299.28 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-[2-(1,3-dioxolan-2-yl)ethyl]triazole is sourced from PubChem (CID 167869994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).