3-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyrazol-5-one

C12H17F2N3O3 — CID 155960103

IUPAC3-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1C(=O)N1CCC(OCC(F)F)CC1
InChIInChI=1S/C12H17F2N3O3/c1-16-9(6-11(18)15-16)12(19)17-4-2-8(3-5-17)20-7-10(13)14/h6,8,10H,2-5,7H2,1H3,(H,15,18)
InChIKeyNDTGNYGDEQLZOD-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.60
Rot. Bonds4

About 3-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyrazol-5-one

3-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyrazol-5-one (PubChem CID 155960103) has the molecular formula C12H17F2N3O3 and a molecular weight of 289.28 g/mol. Its IUPAC name is 3-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyrazol-5-one
PubChem CID155960103
Molecular FormulaC12H17F2N3O3
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name3-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1C(=O)N1CCC(OCC(F)F)CC1
InChIInChI=1S/C12H17F2N3O3/c1-16-9(6-11(18)15-16)12(19)17-4-2-8(3-5-17)20-7-10(13)14/h6,8,10H,2-5,7H2,1H3,(H,15,18)
InChIKeyNDTGNYGDEQLZOD-UHFFFAOYSA-N
XLogP0.60
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(Trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one
CID 56874978

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyrazol-5-one?
The IUPAC name of 3-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyrazol-5-one (CID 155960103) is 3-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyrazol-5-one?
The canonical SMILES for 3-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyrazol-5-one is Cn1[nH]c(=O)cc1C(=O)N1CCC(OCC(F)F)CC1.
What is the InChIKey of 3-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyrazol-5-one?
The InChIKey is NDTGNYGDEQLZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O3/c1-16-9(6-11(18)15-16)12(19)17-4-2-8(3-5-17)20-7-10(13)14/h6,8,10H,2-5,7H2,1H3,(H,15,18).
What are the key properties of 3-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyrazol-5-one?
3-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyrazol-5-one has a molecular weight of 289.28 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 155960103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).