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

C9H9F3N2O2 — CID 17024714

IUPAC1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
SMILESCCn1cc(C(=O)CC(=O)C(F)(F)F)cn1
InChIInChI=1S/C9H9F3N2O2/c1-2-14-5-6(4-13-14)7(15)3-8(16)9(10,11)12/h4-5H,2-3H2,1H3
InChIKeyNQTDLJFJINBGQG-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.61
Rot. Bonds4

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

1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione (PubChem CID 17024714) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
PubChem CID17024714
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
SMILESCCn1cc(C(=O)CC(=O)C(F)(F)F)cn1
InChIInChI=1S/C9H9F3N2O2/c1-2-14-5-6(4-13-14)7(15)3-8(16)9(10,11)12/h4-5H,2-3H2,1H3
InChIKeyNQTDLJFJINBGQG-UHFFFAOYSA-N
XLogP1.61
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.61
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)-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione (CID 17024714) is 1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione is CCn1cc(C(=O)CC(=O)C(F)(F)F)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is NQTDLJFJINBGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-2-14-5-6(4-13-14)7(15)3-8(16)9(10,11)12/h4-5H,2-3H2,1H3.
What are the key properties of 1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione?
1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 234.18 g/mol, XLogP of 1.61, 4 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)-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 17024714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).