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

C12H17F3N2O3 — CID 103146971

IUPAC1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCOc1cnn(C(C)C)c1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-8(2)17-11(10(19-3)6-16-17)9(18)4-5-20-7-12(13,14)15/h6,8H,4-5,7H2,1-3H3
InChIKeyXEIOUQUFDZMODQ-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.62
Rot. Bonds7

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

1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103146971) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103146971
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCOc1cnn(C(C)C)c1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-8(2)17-11(10(19-3)6-16-17)9(18)4-5-20-7-12(13,14)15/h6,8H,4-5,7H2,1-3H3
InChIKeyXEIOUQUFDZMODQ-UHFFFAOYSA-N
XLogP2.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.62
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 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103146971) is 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is COc1cnn(C(C)C)c1C(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is XEIOUQUFDZMODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-8(2)17-11(10(19-3)6-16-17)9(18)4-5-20-7-12(13,14)15/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 294.27 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103146971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).