4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione

C8H8F2N2O2 — CID 17024780

IUPAC4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione
SMILESCn1cc(C(=O)CC(=O)C(F)F)cn1
InChIInChI=1S/C8H8F2N2O2/c1-12-4-5(3-11-12)6(13)2-7(14)8(9)10/h3-4,8H,2H2,1H3
InChIKeyBXJRUTLAZQIMMQ-UHFFFAOYSA-N
MW202.16 g/mol
LogP0.83
Rot. Bonds4

About 4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione

4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione (PubChem CID 17024780) has the molecular formula C8H8F2N2O2 and a molecular weight of 202.16 g/mol. Its IUPAC name is 4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione.

Molecular Properties

Compound Name4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione
PubChem CID17024780
Molecular FormulaC8H8F2N2O2
Molecular Weight202.16 g/mol
Exact Mass202.06
IUPAC Name4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione
SMILESCn1cc(C(=O)CC(=O)C(F)F)cn1
InChIInChI=1S/C8H8F2N2O2/c1-12-4-5(3-11-12)6(13)2-7(14)8(9)10/h3-4,8H,2H2,1H3
InChIKeyBXJRUTLAZQIMMQ-UHFFFAOYSA-N
XLogP0.83
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 50.83
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 4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione?
The IUPAC name of 4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione (CID 17024780) is 4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione.
What is the SMILES notation for 4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione?
The canonical SMILES for 4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione is Cn1cc(C(=O)CC(=O)C(F)F)cn1.
What is the InChIKey of 4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione?
The InChIKey is BXJRUTLAZQIMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O2/c1-12-4-5(3-11-12)6(13)2-7(14)8(9)10/h3-4,8H,2H2,1H3.
What are the key properties of 4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione?
4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione has a molecular weight of 202.16 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(1-methylpyrazol-4-yl)butane-1,3-dione is sourced from PubChem (CID 17024780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).