[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone

C12H18FN3O2 — CID 128988181

IUPAC[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)cn1
InChIInChI=1S/C12H18FN3O2/c1-8(2)16-5-9(4-14-16)12(18)15-6-10(13)3-11(15)7-17/h4-5,8,10-11,17H,3,6-7H2,1-2H3/t10-,11-/m0/s1
InChIKeyCRSJMWRMWLTUJG-QWRGUYRKSA-N
MW255.29 g/mol
LogP1.01
Rot. Bonds3

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

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (PubChem CID 128988181) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
PubChem CID128988181
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)cn1
InChIInChI=1S/C12H18FN3O2/c1-8(2)16-5-9(4-14-16)12(18)15-6-10(13)3-11(15)7-17/h4-5,8,10-11,17H,3,6-7H2,1-2H3/t10-,11-/m0/s1
InChIKeyCRSJMWRMWLTUJG-QWRGUYRKSA-N
XLogP1.01
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.01
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-propan-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (CID 128988181) is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone is CC(C)n1cc(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-propan-2-ylpyrazol-4-yl)methanone?
The InChIKey is CRSJMWRMWLTUJG-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-8(2)16-5-9(4-14-16)12(18)15-6-10(13)3-11(15)7-17/h4-5,8,10-11,17H,3,6-7H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone has a molecular weight of 255.29 g/mol, XLogP of 1.01, 3 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-propan-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 128988181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).