1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C14H21F3N2O2 — CID 103146867

IUPAC1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCCC(CC)n1ccc(CC(=O)CCOCC(F)(F)F)n1
InChIInChI=1S/C14H21F3N2O2/c1-3-12(4-2)19-7-5-11(18-19)9-13(20)6-8-21-10-14(15,16)17/h5,7,12H,3-4,6,8-10H2,1-2H3
InChIKeyQSXTYIBWIPVGKS-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.32
Rot. Bonds9

About 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 103146867) has the molecular formula C14H21F3N2O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID103146867
Molecular FormulaC14H21F3N2O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC Name1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCCC(CC)n1ccc(CC(=O)CCOCC(F)(F)F)n1
InChIInChI=1S/C14H21F3N2O2/c1-3-12(4-2)19-7-5-11(18-19)9-13(20)6-8-21-10-14(15,16)17/h5,7,12H,3-4,6,8-10H2,1-2H3
InChIKeyQSXTYIBWIPVGKS-UHFFFAOYSA-N
XLogP3.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.32
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 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 103146867) is 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is CCC(CC)n1ccc(CC(=O)CCOCC(F)(F)F)n1.
What is the InChIKey of 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is QSXTYIBWIPVGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O2/c1-3-12(4-2)19-7-5-11(18-19)9-13(20)6-8-21-10-14(15,16)17/h5,7,12H,3-4,6,8-10H2,1-2H3.
What are the key properties of 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 306.33 g/mol, XLogP of 3.32, 9 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)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 103146867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).