1-(1-pentan-3-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one

C13H19F3N2O2 — CID 103214159

IUPAC1-(1-pentan-3-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESCCC(CC)n1ccc(CC(=O)COCC(F)(F)F)n1
InChIInChI=1S/C13H19F3N2O2/c1-3-11(4-2)18-6-5-10(17-18)7-12(19)8-20-9-13(14,15)16/h5-6,11H,3-4,7-9H2,1-2H3
InChIKeyNNFAUCHHLKQLMC-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.93
Rot. Bonds8

About 1-(1-pentan-3-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one

1-(1-pentan-3-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one (PubChem CID 103214159) has the molecular formula C13H19F3N2O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-(1-pentan-3-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one.

Molecular Properties

Compound Name1-(1-pentan-3-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
PubChem CID103214159
Molecular FormulaC13H19F3N2O2
Molecular Weight292.30 g/mol
Exact Mass292.14
IUPAC Name1-(1-pentan-3-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESCCC(CC)n1ccc(CC(=O)COCC(F)(F)F)n1
InChIInChI=1S/C13H19F3N2O2/c1-3-11(4-2)18-6-5-10(17-18)7-12(19)8-20-9-13(14,15)16/h5-6,11H,3-4,7-9H2,1-2H3
InChIKeyNNFAUCHHLKQLMC-UHFFFAOYSA-N
XLogP2.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-pentan-3-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The IUPAC name of 1-(1-pentan-3-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one (CID 103214159) is 1-(1-pentan-3-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one.
What is the SMILES notation for 1-(1-pentan-3-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The canonical SMILES for 1-(1-pentan-3-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one is CCC(CC)n1ccc(CC(=O)COCC(F)(F)F)n1.
What is the InChIKey of 1-(1-pentan-3-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The InChIKey is NNFAUCHHLKQLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2/c1-3-11(4-2)18-6-5-10(17-18)7-12(19)8-20-9-13(14,15)16/h5-6,11H,3-4,7-9H2,1-2H3.
What are the key properties of 1-(1-pentan-3-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
1-(1-pentan-3-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one has a molecular weight of 292.30 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pentan-3-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one is sourced from PubChem (CID 103214159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).