1-[5-(2,2-difluoroethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one

C10H14F2N2O2 — CID 137413355

IUPAC1-[5-(2,2-difluoroethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cc(OCC(F)F)n(C)n1
InChIInChI=1S/C10H14F2N2O2/c1-6(2)10(15)7-4-9(14(3)13-7)16-5-8(11)12/h4,6,8H,5H2,1-3H3
InChIKeyASAPRKTXYBVSDK-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.90
Rot. Bonds5

About 1-[5-(2,2-difluoroethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one

1-[5-(2,2-difluoroethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one (PubChem CID 137413355) has the molecular formula C10H14F2N2O2 and a molecular weight of 232.23 g/mol. Its IUPAC name is 1-[5-(2,2-difluoroethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-(2,2-difluoroethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one
PubChem CID137413355
Molecular FormulaC10H14F2N2O2
Molecular Weight232.23 g/mol
Exact Mass232.10
IUPAC Name1-[5-(2,2-difluoroethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cc(OCC(F)F)n(C)n1
InChIInChI=1S/C10H14F2N2O2/c1-6(2)10(15)7-4-9(14(3)13-7)16-5-8(11)12/h4,6,8H,5H2,1-3H3
InChIKeyASAPRKTXYBVSDK-UHFFFAOYSA-N
XLogP1.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-difluoroethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-(2,2-difluoroethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one (CID 137413355) is 1-[5-(2,2-difluoroethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-(2,2-difluoroethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-(2,2-difluoroethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one is CC(C)C(=O)c1cc(OCC(F)F)n(C)n1.
What is the InChIKey of 1-[5-(2,2-difluoroethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one?
The InChIKey is ASAPRKTXYBVSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O2/c1-6(2)10(15)7-4-9(14(3)13-7)16-5-8(11)12/h4,6,8H,5H2,1-3H3.
What are the key properties of 1-[5-(2,2-difluoroethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one?
1-[5-(2,2-difluoroethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one has a molecular weight of 232.23 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-difluoroethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 137413355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).