ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate

C14H19F3N2O3 — CID 134439409

IUPACethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(CC(F)(F)F)C(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C14H19F3N2O3/c1-5-22-12(21)10(6-14(15,16)17)11(20)9-7-18-19(8-9)13(2,3)4/h7-8,10H,5-6H2,1-4H3
InChIKeyYQQXOGAICFEIJB-UHFFFAOYSA-N
MW320.31 g/mol
LogP2.95
Rot. Bonds5

About ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate

ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate (PubChem CID 134439409) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate
PubChem CID134439409
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Nameethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(CC(F)(F)F)C(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C14H19F3N2O3/c1-5-22-12(21)10(6-14(15,16)17)11(20)9-7-18-19(8-9)13(2,3)4/h7-8,10H,5-6H2,1-4H3
InChIKeyYQQXOGAICFEIJB-UHFFFAOYSA-N
XLogP2.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate (CID 134439409) is ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate is CCOC(=O)C(CC(F)(F)F)C(=O)c1cnn(C(C)(C)C)c1.
What is the InChIKey of ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate?
The InChIKey is YQQXOGAICFEIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-5-22-12(21)10(6-14(15,16)17)11(20)9-7-18-19(8-9)13(2,3)4/h7-8,10H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate?
ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate has a molecular weight of 320.31 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 134439409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).