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

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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).