1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone

C9H12F2N2O — CID 122192581

IUPAC1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone
SMILESCCC(C)n1cc(C(=O)C(F)F)cn1
InChIInChI=1S/C9H12F2N2O/c1-3-6(2)13-5-7(4-12-13)8(14)9(10)11/h4-6,9H,3H2,1-2H3
InChIKeyKIPNKBSUTXPLGR-UHFFFAOYSA-N
MW202.20 g/mol
LogP2.30
Rot. Bonds4

About 1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone

1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone (PubChem CID 122192581) has the molecular formula C9H12F2N2O and a molecular weight of 202.20 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone
PubChem CID122192581
Molecular FormulaC9H12F2N2O
Molecular Weight202.20 g/mol
Exact Mass202.09
IUPAC Name1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone
SMILESCCC(C)n1cc(C(=O)C(F)F)cn1
InChIInChI=1S/C9H12F2N2O/c1-3-6(2)13-5-7(4-12-13)8(14)9(10)11/h4-6,9H,3H2,1-2H3
InChIKeyKIPNKBSUTXPLGR-UHFFFAOYSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2,2-Difluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone
CID 122192582
2,2-Difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
CID 122192583
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 1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone?
The IUPAC name of 1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone (CID 122192581) is 1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone is CCC(C)n1cc(C(=O)C(F)F)cn1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone?
The InChIKey is KIPNKBSUTXPLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O/c1-3-6(2)13-5-7(4-12-13)8(14)9(10)11/h4-6,9H,3H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone?
1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone has a molecular weight of 202.20 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone is sourced from PubChem (CID 122192581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).