[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone

C12H15F4N3O2 — CID 128988434

IUPAC[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(CCC(F)(F)F)c1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C12H15F4N3O2/c13-9-3-10(7-20)19(6-9)11(21)8-4-17-18(5-8)2-1-12(14,15)16/h4-5,9-10,20H,1-3,6-7H2/t9-,10-/m0/s1
InChIKeyFWMAPSJJZPQBOJ-UWVGGRQHSA-N
MW309.26 g/mol
LogP1.38
Rot. Bonds4

About [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone (PubChem CID 128988434) has the molecular formula C12H15F4N3O2 and a molecular weight of 309.26 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone
PubChem CID128988434
Molecular FormulaC12H15F4N3O2
Molecular Weight309.26 g/mol
Exact Mass309.11
IUPAC Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(CCC(F)(F)F)c1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C12H15F4N3O2/c13-9-3-10(7-20)19(6-9)11(21)8-4-17-18(5-8)2-1-12(14,15)16/h4-5,9-10,20H,1-3,6-7H2/t9-,10-/m0/s1
InChIKeyFWMAPSJJZPQBOJ-UWVGGRQHSA-N
XLogP1.38
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone?
The IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone (CID 128988434) is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone is O=C(c1cnn(CCC(F)(F)F)c1)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone?
The InChIKey is FWMAPSJJZPQBOJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H15F4N3O2/c13-9-3-10(7-20)19(6-9)11(21)8-4-17-18(5-8)2-1-12(14,15)16/h4-5,9-10,20H,1-3,6-7H2/t9-,10-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone?
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone has a molecular weight of 309.26 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 128988434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).