(1-tert-butylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H20FN3O2 — CID 128988320

IUPAC(1-tert-butylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)n1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)cn1
InChIInChI=1S/C13H20FN3O2/c1-13(2,3)17-6-9(5-15-17)12(19)16-7-10(14)4-11(16)8-18/h5-6,10-11,18H,4,7-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyVPPYOMPUTJQAAI-QWRGUYRKSA-N
MW269.32 g/mol
LogP1.18
Rot. Bonds2

About (1-tert-butylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(1-tert-butylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 128988320) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is (1-tert-butylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID128988320
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name(1-tert-butylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)n1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)cn1
InChIInChI=1S/C13H20FN3O2/c1-13(2,3)17-6-9(5-15-17)12(19)16-7-10(14)4-11(16)8-18/h5-6,10-11,18H,4,7-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyVPPYOMPUTJQAAI-QWRGUYRKSA-N
XLogP1.18
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1-tert-butylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 128988320) is (1-tert-butylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-tert-butylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-tert-butylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CC(C)(C)n1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)cn1.
What is the InChIKey of (1-tert-butylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is VPPYOMPUTJQAAI-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-13(2,3)17-6-9(5-15-17)12(19)16-7-10(14)4-11(16)8-18/h5-6,10-11,18H,4,7-8H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of (1-tert-butylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(1-tert-butylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 269.32 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128988320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).