1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

C14H19F4N3O2 — CID 91791616

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCc1cc(C)n(C2CCN(C(=O)COCC(F)(F)C(F)F)C2)n1
InChIInChI=1S/C14H19F4N3O2/c1-9-5-10(2)21(19-9)11-3-4-20(6-11)12(22)7-23-8-14(17,18)13(15)16/h5,11,13H,3-4,6-8H2,1-2H3
InChIKeyBRYJFLQLMKOHKL-UHFFFAOYSA-N
MW337.32 g/mol
LogP2.19
Rot. Bonds6

About 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (PubChem CID 91791616) has the molecular formula C14H19F4N3O2 and a molecular weight of 337.32 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
PubChem CID91791616
Molecular FormulaC14H19F4N3O2
Molecular Weight337.32 g/mol
Exact Mass337.14
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCc1cc(C)n(C2CCN(C(=O)COCC(F)(F)C(F)F)C2)n1
InChIInChI=1S/C14H19F4N3O2/c1-9-5-10(2)21(19-9)11-3-4-20(6-11)12(22)7-23-8-14(17,18)13(15)16/h5,11,13H,3-4,6-8H2,1-2H3
InChIKeyBRYJFLQLMKOHKL-UHFFFAOYSA-N
XLogP2.19
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (CID 91791616) is 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is Cc1cc(C)n(C2CCN(C(=O)COCC(F)(F)C(F)F)C2)n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The InChIKey is BRYJFLQLMKOHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4N3O2/c1-9-5-10(2)21(19-9)11-3-4-20(6-11)12(22)7-23-8-14(17,18)13(15)16/h5,11,13H,3-4,6-8H2,1-2H3.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone has a molecular weight of 337.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is sourced from PubChem (CID 91791616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).