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

C13H20FN3O2 — CID 128988399

IUPAC[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
SMILESCC(C)Cn1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)cn1
InChIInChI=1S/C13H20FN3O2/c1-9(2)5-16-6-10(4-15-16)13(19)17-7-11(14)3-12(17)8-18/h4,6,9,11-12,18H,3,5,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyOXSVWBKYBTYLLW-RYUDHWBXSA-N
MW269.32 g/mol
LogP1.08
Rot. Bonds4

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

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone (PubChem CID 128988399) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
PubChem CID128988399
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
SMILESCC(C)Cn1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)cn1
InChIInChI=1S/C13H20FN3O2/c1-9(2)5-16-6-10(4-15-16)13(19)17-7-11(14)3-12(17)8-18/h4,6,9,11-12,18H,3,5,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyOXSVWBKYBTYLLW-RYUDHWBXSA-N
XLogP1.08
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.08
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-(2-methylpropyl)pyrazol-4-yl]methanone?
The IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone (CID 128988399) is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone is CC(C)Cn1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)cn1.
What is the InChIKey of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone?
The InChIKey is OXSVWBKYBTYLLW-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-9(2)5-16-6-10(4-15-16)13(19)17-7-11(14)3-12(17)8-18/h4,6,9,11-12,18H,3,5,7-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone?
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone has a molecular weight of 269.32 g/mol, XLogP of 1.08, 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-(2-methylpropyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 128988399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).