1-(2,5-difluoro-4-methylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione

C14H12F2N2O2 — CID 103119433

IUPAC1-(2,5-difluoro-4-methylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione
SMILESCc1cc(F)c(C(=O)CC(=O)c2ccn(C)n2)cc1F
InChIInChI=1S/C14H12F2N2O2/c1-8-5-11(16)9(6-10(8)15)13(19)7-14(20)12-3-4-18(2)17-12/h3-6H,7H2,1-2H3
InChIKeyBBRIYXLGAXBXBH-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.46
Rot. Bonds4

About 1-(2,5-difluoro-4-methylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione

1-(2,5-difluoro-4-methylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione (PubChem CID 103119433) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-methylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(2,5-difluoro-4-methylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione
PubChem CID103119433
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name1-(2,5-difluoro-4-methylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione
SMILESCc1cc(F)c(C(=O)CC(=O)c2ccn(C)n2)cc1F
InChIInChI=1S/C14H12F2N2O2/c1-8-5-11(16)9(6-10(8)15)13(19)7-14(20)12-3-4-18(2)17-12/h3-6H,7H2,1-2H3
InChIKeyBBRIYXLGAXBXBH-UHFFFAOYSA-N
XLogP2.46
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.46
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-(2,5-difluoro-4-methylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione?
The IUPAC name of 1-(2,5-difluoro-4-methylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione (CID 103119433) is 1-(2,5-difluoro-4-methylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione.
What is the SMILES notation for 1-(2,5-difluoro-4-methylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione?
The canonical SMILES for 1-(2,5-difluoro-4-methylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione is Cc1cc(F)c(C(=O)CC(=O)c2ccn(C)n2)cc1F.
What is the InChIKey of 1-(2,5-difluoro-4-methylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione?
The InChIKey is BBRIYXLGAXBXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c1-8-5-11(16)9(6-10(8)15)13(19)7-14(20)12-3-4-18(2)17-12/h3-6H,7H2,1-2H3.
What are the key properties of 1-(2,5-difluoro-4-methylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione?
1-(2,5-difluoro-4-methylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione has a molecular weight of 278.26 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-4-methylphenyl)-3-(1-methylpyrazol-3-yl)propane-1,3-dione is sourced from PubChem (CID 103119433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).