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

C11H16F2N2O2 — CID 103147335

IUPAC3-(2,2-difluoroethoxy)-1-(2-propylpyrazol-3-yl)propan-1-one
SMILESCCCn1nccc1C(=O)CCOCC(F)F
InChIInChI=1S/C11H16F2N2O2/c1-2-6-15-9(3-5-14-15)10(16)4-7-17-8-11(12)13/h3,5,11H,2,4,6-8H2,1H3
InChIKeyFWSGEPXYPZJKET-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.15
Rot. Bonds8

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

3-(2,2-difluoroethoxy)-1-(2-propylpyrazol-3-yl)propan-1-one (PubChem CID 103147335) has the molecular formula C11H16F2N2O2 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(2-propylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(2-propylpyrazol-3-yl)propan-1-one
PubChem CID103147335
Molecular FormulaC11H16F2N2O2
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name3-(2,2-difluoroethoxy)-1-(2-propylpyrazol-3-yl)propan-1-one
SMILESCCCn1nccc1C(=O)CCOCC(F)F
InChIInChI=1S/C11H16F2N2O2/c1-2-6-15-9(3-5-14-15)10(16)4-7-17-8-11(12)13/h3,5,11H,2,4,6-8H2,1H3
InChIKeyFWSGEPXYPZJKET-UHFFFAOYSA-N
XLogP2.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.15
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-propylpyrazol-3-yl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(2-propylpyrazol-3-yl)propan-1-one (CID 103147335) is 3-(2,2-difluoroethoxy)-1-(2-propylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(2-propylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(2-propylpyrazol-3-yl)propan-1-one is CCCn1nccc1C(=O)CCOCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(2-propylpyrazol-3-yl)propan-1-one?
The InChIKey is FWSGEPXYPZJKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2/c1-2-6-15-9(3-5-14-15)10(16)4-7-17-8-11(12)13/h3,5,11H,2,4,6-8H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(2-propylpyrazol-3-yl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(2-propylpyrazol-3-yl)propan-1-one has a molecular weight of 246.26 g/mol, XLogP of 2.15, 8 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-propylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 103147335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).