1-(1-ethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione

C9H10F2N2O2 — CID 17026647

IUPAC1-(1-ethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione
SMILESCCn1cc(C(=O)CC(=O)C(F)F)cn1
InChIInChI=1S/C9H10F2N2O2/c1-2-13-5-6(4-12-13)7(14)3-8(15)9(10)11/h4-5,9H,2-3H2,1H3
InChIKeyHZDDEVRGMUMUEG-UHFFFAOYSA-N
MW216.19 g/mol
LogP1.31
Rot. Bonds5

About 1-(1-ethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione

1-(1-ethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione (PubChem CID 17026647) has the molecular formula C9H10F2N2O2 and a molecular weight of 216.19 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione
PubChem CID17026647
Molecular FormulaC9H10F2N2O2
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name1-(1-ethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione
SMILESCCn1cc(C(=O)CC(=O)C(F)F)cn1
InChIInChI=1S/C9H10F2N2O2/c1-2-13-5-6(4-12-13)7(14)3-8(15)9(10)11/h4-5,9H,2-3H2,1H3
InChIKeyHZDDEVRGMUMUEG-UHFFFAOYSA-N
XLogP1.31
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione (CID 17026647) is 1-(1-ethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione is CCn1cc(C(=O)CC(=O)C(F)F)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione?
The InChIKey is HZDDEVRGMUMUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O2/c1-2-13-5-6(4-12-13)7(14)3-8(15)9(10)11/h4-5,9H,2-3H2,1H3.
What are the key properties of 1-(1-ethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione?
1-(1-ethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione has a molecular weight of 216.19 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione is sourced from PubChem (CID 17026647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).