4-[3-(1,1-difluoroethoxy)azetidin-1-yl]-1-methylpyrazole

C9H13F2N3O — CID 155717202

IUPAC4-[3-(1,1-difluoroethoxy)azetidin-1-yl]-1-methylpyrazole
SMILESCn1cc(N2CC(OC(C)(F)F)C2)cn1
InChIInChI=1S/C9H13F2N3O/c1-9(10,11)15-8-5-14(6-8)7-3-12-13(2)4-7/h3-4,8H,5-6H2,1-2H3
InChIKeyLVMLSSCZAPCOQD-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.24
Rot. Bonds3

About 4-[3-(1,1-difluoroethoxy)azetidin-1-yl]-1-methylpyrazole

4-[3-(1,1-difluoroethoxy)azetidin-1-yl]-1-methylpyrazole (PubChem CID 155717202) has the molecular formula C9H13F2N3O and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-[3-(1,1-difluoroethoxy)azetidin-1-yl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[3-(1,1-difluoroethoxy)azetidin-1-yl]-1-methylpyrazole
PubChem CID155717202
Molecular FormulaC9H13F2N3O
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name4-[3-(1,1-difluoroethoxy)azetidin-1-yl]-1-methylpyrazole
SMILESCn1cc(N2CC(OC(C)(F)F)C2)cn1
InChIInChI=1S/C9H13F2N3O/c1-9(10,11)15-8-5-14(6-8)7-3-12-13(2)4-7/h3-4,8H,5-6H2,1-2H3
InChIKeyLVMLSSCZAPCOQD-UHFFFAOYSA-N
XLogP1.24
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-difluoroethoxy)azetidin-1-yl]-1-methylpyrazole?
The IUPAC name of 4-[3-(1,1-difluoroethoxy)azetidin-1-yl]-1-methylpyrazole (CID 155717202) is 4-[3-(1,1-difluoroethoxy)azetidin-1-yl]-1-methylpyrazole.
What is the SMILES notation for 4-[3-(1,1-difluoroethoxy)azetidin-1-yl]-1-methylpyrazole?
The canonical SMILES for 4-[3-(1,1-difluoroethoxy)azetidin-1-yl]-1-methylpyrazole is Cn1cc(N2CC(OC(C)(F)F)C2)cn1.
What is the InChIKey of 4-[3-(1,1-difluoroethoxy)azetidin-1-yl]-1-methylpyrazole?
The InChIKey is LVMLSSCZAPCOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O/c1-9(10,11)15-8-5-14(6-8)7-3-12-13(2)4-7/h3-4,8H,5-6H2,1-2H3.
What are the key properties of 4-[3-(1,1-difluoroethoxy)azetidin-1-yl]-1-methylpyrazole?
4-[3-(1,1-difluoroethoxy)azetidin-1-yl]-1-methylpyrazole has a molecular weight of 217.22 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-difluoroethoxy)azetidin-1-yl]-1-methylpyrazole is sourced from PubChem (CID 155717202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).