1-cyclopropyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propane-1,3-dione

C11H11F3N2O2 — CID 68755569

IUPAC1-cyclopropyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propane-1,3-dione
SMILESCn1nc(C(F)(F)F)cc1C(=O)CC(=O)C1CC1
InChIInChI=1S/C11H11F3N2O2/c1-16-7(4-10(15-16)11(12,13)14)9(18)5-8(17)6-2-3-6/h4,6H,2-3,5H2,1H3
InChIKeyADFSORKPHYKJIB-UHFFFAOYSA-N
MW260.21 g/mol
LogP1.99
Rot. Bonds4

About 1-cyclopropyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propane-1,3-dione

1-cyclopropyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propane-1,3-dione (PubChem CID 68755569) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.21 g/mol. Its IUPAC name is 1-cyclopropyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propane-1,3-dione
PubChem CID68755569
Molecular FormulaC11H11F3N2O2
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC Name1-cyclopropyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propane-1,3-dione
SMILESCn1nc(C(F)(F)F)cc1C(=O)CC(=O)C1CC1
InChIInChI=1S/C11H11F3N2O2/c1-16-7(4-10(15-16)11(12,13)14)9(18)5-8(17)6-2-3-6/h4,6H,2-3,5H2,1H3
InChIKeyADFSORKPHYKJIB-UHFFFAOYSA-N
XLogP1.99
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 51.99
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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Related Compounds

1-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)ethan-1-one
CID 19619407
3-cyclopropyl-1-methyl-1H-pyrazole-5-carbaldehyde
CID 50896484
1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbaldehyde
CID 57441002
1-(1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)ethanone
CID 75175984
5-cyclopropyl-1-methyl-1H-pyrazole-3-carbaldehyde
CID 83815323
1-(5-Cyclopropyl-1-methyl-1H-pyrazol-3-yl)ethanone
CID 84651886
Methyl 3-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-3-oxopropanoate
CID 46949973
1-[5-Propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
CID 18466677
5-Propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde
CID 22493551
2,2-Dimethyl-1-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]propan-1-one
CID 59637063
2-[5-(3,3-Dimethylbutanoyl)-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 66911505
2-Methyl-1-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]propan-1-one
CID 83388678

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propane-1,3-dione (CID 68755569) is 1-cyclopropyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propane-1,3-dione is Cn1nc(C(F)(F)F)cc1C(=O)CC(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propane-1,3-dione?
The InChIKey is ADFSORKPHYKJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c1-16-7(4-10(15-16)11(12,13)14)9(18)5-8(17)6-2-3-6/h4,6H,2-3,5H2,1H3.
What are the key properties of 1-cyclopropyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propane-1,3-dione?
1-cyclopropyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propane-1,3-dione has a molecular weight of 260.21 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propane-1,3-dione is sourced from PubChem (CID 68755569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).