2-fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone

C10H15FN2O — CID 122192589

IUPAC2-fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
SMILESCCC(CC)n1cc(C(=O)CF)cn1
InChIInChI=1S/C10H15FN2O/c1-3-9(4-2)13-7-8(6-12-13)10(14)5-11/h6-7,9H,3-5H2,1-2H3
InChIKeyNWHBKNONEOGQEO-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.40
Rot. Bonds5

About 2-fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone

2-fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone (PubChem CID 122192589) has the molecular formula C10H15FN2O and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
PubChem CID122192589
Molecular FormulaC10H15FN2O
Molecular Weight198.24 g/mol
Exact Mass198.12
IUPAC Name2-fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
SMILESCCC(CC)n1cc(C(=O)CF)cn1
InChIInChI=1S/C10H15FN2O/c1-3-9(4-2)13-7-8(6-12-13)10(14)5-11/h6-7,9H,3-5H2,1-2H3
InChIKeyNWHBKNONEOGQEO-UHFFFAOYSA-N
XLogP2.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone?
The IUPAC name of 2-fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone (CID 122192589) is 2-fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone is CCC(CC)n1cc(C(=O)CF)cn1.
What is the InChIKey of 2-fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone?
The InChIKey is NWHBKNONEOGQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O/c1-3-9(4-2)13-7-8(6-12-13)10(14)5-11/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 2-fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone?
2-fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone has a molecular weight of 198.24 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone is sourced from PubChem (CID 122192589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).