2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone

C14H20F3N3O — CID 116572754

IUPAC2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
SMILESCCC(C)n1ccc(CC(=O)C2(C(F)(F)F)CCNC2)n1
InChIInChI=1S/C14H20F3N3O/c1-3-10(2)20-7-4-11(19-20)8-12(21)13(14(15,16)17)5-6-18-9-13/h4,7,10,18H,3,5-6,8-9H2,1-2H3
InChIKeyNOWPGJCOKOUXNE-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.51
Rot. Bonds5

About 2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone

2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone (PubChem CID 116572754) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
PubChem CID116572754
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
SMILESCCC(C)n1ccc(CC(=O)C2(C(F)(F)F)CCNC2)n1
InChIInChI=1S/C14H20F3N3O/c1-3-10(2)20-7-4-11(19-20)8-12(21)13(14(15,16)17)5-6-18-9-13/h4,7,10,18H,3,5-6,8-9H2,1-2H3
InChIKeyNOWPGJCOKOUXNE-UHFFFAOYSA-N
XLogP2.51
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone (CID 116572754) is 2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone is CCC(C)n1ccc(CC(=O)C2(C(F)(F)F)CCNC2)n1.
What is the InChIKey of 2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The InChIKey is NOWPGJCOKOUXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-3-10(2)20-7-4-11(19-20)8-12(21)13(14(15,16)17)5-6-18-9-13/h4,7,10,18H,3,5-6,8-9H2,1-2H3.
What are the key properties of 2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone has a molecular weight of 303.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 116572754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).