3-(2,2-difluoroethoxy)-1-(2-methylpyrazol-3-yl)propan-1-one

C9H12F2N2O2 — CID 103147031

IUPAC3-(2,2-difluoroethoxy)-1-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1C(=O)CCOCC(F)F
InChIInChI=1S/C9H12F2N2O2/c1-13-7(2-4-12-13)8(14)3-5-15-6-9(10)11/h2,4,9H,3,5-6H2,1H3
InChIKeyNHWURRCCAVBIJK-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.27
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-1-(2-methylpyrazol-3-yl)propan-1-one

3-(2,2-difluoroethoxy)-1-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 103147031) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID103147031
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Name3-(2,2-difluoroethoxy)-1-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1C(=O)CCOCC(F)F
InChIInChI=1S/C9H12F2N2O2/c1-13-7(2-4-12-13)8(14)3-5-15-6-9(10)11/h2,4,9H,3,5-6H2,1H3
InChIKeyNHWURRCCAVBIJK-UHFFFAOYSA-N
XLogP1.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(2-methylpyrazol-3-yl)propan-1-one (CID 103147031) is 3-(2,2-difluoroethoxy)-1-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(2-methylpyrazol-3-yl)propan-1-one is Cn1nccc1C(=O)CCOCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is NHWURRCCAVBIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-13-7(2-4-12-13)8(14)3-5-15-6-9(10)11/h2,4,9H,3,5-6H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(2-methylpyrazol-3-yl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 218.20 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 103147031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).