2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone

C10H14F2N2O — CID 122192583

IUPAC2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
SMILESCCC(CC)n1cc(C(=O)C(F)F)cn1
InChIInChI=1S/C10H14F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8,10H,3-4H2,1-2H3
InChIKeyOMWCMVDBFIANLH-UHFFFAOYSA-N
MW216.23 g/mol
LogP2.69
Rot. Bonds5

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

2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone (PubChem CID 122192583) has the molecular formula C10H14F2N2O and a molecular weight of 216.23 g/mol. Its IUPAC name is 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
PubChem CID122192583
Molecular FormulaC10H14F2N2O
Molecular Weight216.23 g/mol
Exact Mass216.11
IUPAC Name2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
SMILESCCC(CC)n1cc(C(=O)C(F)F)cn1
InChIInChI=1S/C10H14F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8,10H,3-4H2,1-2H3
InChIKeyOMWCMVDBFIANLH-UHFFFAOYSA-N
XLogP2.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-1-(1-(propan-2-yl)-1H-pyrazol-4-yl)ethan-1-one
CID 63754238
2,2,2-Trifluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
CID 80099174
1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one
CID 3596939
2,2,2-trifluoro-1-[1-(2-methylpropyl)-1H-pyrazol-4-yl]ethan-1-one
CID 63753688
1-[1-(butan-2-yl)-1H-pyrazol-4-yl]-2,2,2-trifluoroethan-1-one
CID 63754964
1-(1-cyclopentyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one
CID 63755329
2,2,2-Trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone
CID 107886865
2,2-Difluoro-1-[1-(propan-2-yl)-1h-pyrazol-4-yl]ethan-1-one
CID 122192580
1-(1-Butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone
CID 122192581
2,2-Difluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone
CID 122192582
1-(1-Cyclopentylpyrazol-4-yl)-2,2-difluoroethanone
CID 122192584
2-Fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
CID 122192589

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone?
The IUPAC name of 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone (CID 122192583) is 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone?
The canonical SMILES for 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone is CCC(CC)n1cc(C(=O)C(F)F)cn1.
What is the InChIKey of 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone?
The InChIKey is OMWCMVDBFIANLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8,10H,3-4H2,1-2H3.
What are the key properties of 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone?
2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone has a molecular weight of 216.23 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone is sourced from PubChem (CID 122192583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).