1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione

C12H13F3N2O2 — CID 67779533

IUPAC1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione
SMILESCCc1[nH]nc(C(F)(F)F)c1C(=O)CC(=O)C1CC1
InChIInChI=1S/C12H13F3N2O2/c1-2-7-10(11(17-16-7)12(13,14)15)9(19)5-8(18)6-3-4-6/h6H,2-5H2,1H3,(H,16,17)
InChIKeyVNEBPMPTMCXXNG-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.54
Rot. Bonds5

About 1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione

1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione (PubChem CID 67779533) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione
PubChem CID67779533
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione
SMILESCCc1[nH]nc(C(F)(F)F)c1C(=O)CC(=O)C1CC1
InChIInChI=1S/C12H13F3N2O2/c1-2-7-10(11(17-16-7)12(13,14)15)9(19)5-8(18)6-3-4-6/h6H,2-5H2,1H3,(H,16,17)
InChIKeyVNEBPMPTMCXXNG-UHFFFAOYSA-N
XLogP2.54
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4,5,6,7-tetrahydro-1H-indazol-4-one
CID 657436
3,6,6-Trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 1878753
3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-4-one
CID 66672245
6,6-Dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 44190463
1-[5-methyl-3-(pentafluoroethyl)-1H-pyrazol-4-yl]ethanone
CID 919069
3-Difluoromethyl-6,6-dimethyl-1,5,6,7-tetrahydro-indazol-4-one
CID 44190349
2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile
CID 67779335
1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione
CID 67817364
5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde;methoxyethane
CID 142411406
1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone
CID 146989934
5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 153724833
ethane;6-fluoro-5-methyl-3-(trifluoromethyl)-5,6-dihydro-1H-cyclopenta[c]pyrazol-4-one
CID 168250472

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione (CID 67779533) is 1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione is CCc1[nH]nc(C(F)(F)F)c1C(=O)CC(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione?
The InChIKey is VNEBPMPTMCXXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-2-7-10(11(17-16-7)12(13,14)15)9(19)5-8(18)6-3-4-6/h6H,2-5H2,1H3,(H,16,17).
What are the key properties of 1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione?
1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione has a molecular weight of 274.24 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione is sourced from PubChem (CID 67779533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).