1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione

C10H11F3N2O2 — CID 19585914

IUPAC1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
SMILESCCn1cc(C(=O)CC(=O)C(F)(F)F)c(C)n1
InChIInChI=1S/C10H11F3N2O2/c1-3-15-5-7(6(2)14-15)8(16)4-9(17)10(11,12)13/h5H,3-4H2,1-2H3
InChIKeyWAQQNECGOUAKLE-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.92
Rot. Bonds4

About 1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione

1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione (PubChem CID 19585914) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is 1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
PubChem CID19585914
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
SMILESCCn1cc(C(=O)CC(=O)C(F)(F)F)c(C)n1
InChIInChI=1S/C10H11F3N2O2/c1-3-15-5-7(6(2)14-15)8(16)4-9(17)10(11,12)13/h5H,3-4H2,1-2H3
InChIKeyWAQQNECGOUAKLE-UHFFFAOYSA-N
XLogP1.92
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.92
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-ethyl-3-methylpyrazole-4-carbohydrazide
CID 46318394
methyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate
CID 112616484
1-ethyl-3,4-dimethylpyrazole
CID 23556587
1-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-4-carboxamide
CID 19474461
methyl 1-ethyl-4-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]pyrazole-3-carboxylate
CID 19474420
1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
CID 17024719
1-ethyl-N-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 4157405
methyl 1-ethyl-3-methylpyrazole-4-carboxylate;methyl 1-ethyl-5-methylpyrazole-4-carboxylate
CID 158388301
3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid
CID 106705200
N-(4-acetylphenyl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474225
N-[3-(dimethylamino)propyl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474292
sodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate
CID 19616355

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione (CID 19585914) is 1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione is CCn1cc(C(=O)CC(=O)C(F)(F)F)c(C)n1.
What is the InChIKey of 1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is WAQQNECGOUAKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-3-15-5-7(6(2)14-15)8(16)4-9(17)10(11,12)13/h5H,3-4H2,1-2H3.
What are the key properties of 1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione?
1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 248.20 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 19585914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).