3-(2,2-difluoroethoxy)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one

C12H18F2N2O3 — CID 103147299

IUPAC3-(2,2-difluoroethoxy)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one
SMILESCOc1cnn(C(C)C)c1C(=O)CCOCC(F)F
InChIInChI=1S/C12H18F2N2O3/c1-8(2)16-12(10(18-3)6-15-16)9(17)4-5-19-7-11(13)14/h6,8,11H,4-5,7H2,1-3H3
InChIKeySJLUSYKJPLBZJL-UHFFFAOYSA-N
MW276.28 g/mol
LogP2.33
Rot. Bonds8

About 3-(2,2-difluoroethoxy)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one

3-(2,2-difluoroethoxy)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one (PubChem CID 103147299) has the molecular formula C12H18F2N2O3 and a molecular weight of 276.28 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one
PubChem CID103147299
Molecular FormulaC12H18F2N2O3
Molecular Weight276.28 g/mol
Exact Mass276.13
IUPAC Name3-(2,2-difluoroethoxy)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one
SMILESCOc1cnn(C(C)C)c1C(=O)CCOCC(F)F
InChIInChI=1S/C12H18F2N2O3/c1-8(2)16-12(10(18-3)6-15-16)9(17)4-5-19-7-11(13)14/h6,8,11H,4-5,7H2,1-3H3
InChIKeySJLUSYKJPLBZJL-UHFFFAOYSA-N
XLogP2.33
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one (CID 103147299) is 3-(2,2-difluoroethoxy)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one is COc1cnn(C(C)C)c1C(=O)CCOCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one?
The InChIKey is SJLUSYKJPLBZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O3/c1-8(2)16-12(10(18-3)6-15-16)9(17)4-5-19-7-11(13)14/h6,8,11H,4-5,7H2,1-3H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one has a molecular weight of 276.28 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one is sourced from PubChem (CID 103147299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).