1-(1,5-dimethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione

C9H10F2N2O2 — CID 17024805

IUPAC1-(1,5-dimethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione
SMILESCc1c(C(=O)CC(=O)C(F)F)cnn1C
InChIInChI=1S/C9H10F2N2O2/c1-5-6(4-12-13(5)2)7(14)3-8(15)9(10)11/h4,9H,3H2,1-2H3
InChIKeyDBXIFTADKAJPSE-UHFFFAOYSA-N
MW216.19 g/mol
LogP1.14
Rot. Bonds4

About 1-(1,5-dimethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione

1-(1,5-dimethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione (PubChem CID 17024805) has the molecular formula C9H10F2N2O2 and a molecular weight of 216.19 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione
PubChem CID17024805
Molecular FormulaC9H10F2N2O2
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name1-(1,5-dimethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione
SMILESCc1c(C(=O)CC(=O)C(F)F)cnn1C
InChIInChI=1S/C9H10F2N2O2/c1-5-6(4-12-13(5)2)7(14)3-8(15)9(10)11/h4,9H,3H2,1-2H3
InChIKeyDBXIFTADKAJPSE-UHFFFAOYSA-N
XLogP1.14
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 51.14
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-(1,5-dimethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione?
The IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione (CID 17024805) is 1-(1,5-dimethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione?
The canonical SMILES for 1-(1,5-dimethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione is Cc1c(C(=O)CC(=O)C(F)F)cnn1C.
What is the InChIKey of 1-(1,5-dimethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione?
The InChIKey is DBXIFTADKAJPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O2/c1-5-6(4-12-13(5)2)7(14)3-8(15)9(10)11/h4,9H,3H2,1-2H3.
What are the key properties of 1-(1,5-dimethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione?
1-(1,5-dimethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione has a molecular weight of 216.19 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazol-4-yl)-4,4-difluorobutane-1,3-dione is sourced from PubChem (CID 17024805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).