(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

C15H23F3N2O2 — CID 71909727

IUPAC(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)c(C)c1CCC(=O)OC(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H23F3N2O2/c1-9-11(10(2)20(6)19-9)7-8-12(21)22-13(14(3,4)5)15(16,17)18/h13H,7-8H2,1-6H3
InChIKeyJCGJSYPOQJJGES-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.49
Rot. Bonds4

About (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (PubChem CID 71909727) has the molecular formula C15H23F3N2O2 and a molecular weight of 320.36 g/mol. Its IUPAC name is (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
PubChem CID71909727
Molecular FormulaC15H23F3N2O2
Molecular Weight320.36 g/mol
Exact Mass320.17
IUPAC Name(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)c(C)c1CCC(=O)OC(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H23F3N2O2/c1-9-11(10(2)20(6)19-9)7-8-12(21)22-13(14(3,4)5)15(16,17)18/h13H,7-8H2,1-6H3
InChIKeyJCGJSYPOQJJGES-UHFFFAOYSA-N
XLogP3.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The IUPAC name of (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (CID 71909727) is (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.
What is the SMILES notation for (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The canonical SMILES for (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is Cc1nn(C)c(C)c1CCC(=O)OC(C(C)(C)C)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The InChIKey is JCGJSYPOQJJGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O2/c1-9-11(10(2)20(6)19-9)7-8-12(21)22-13(14(3,4)5)15(16,17)18/h13H,7-8H2,1-6H3.
What are the key properties of (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate has a molecular weight of 320.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is sourced from PubChem (CID 71909727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).