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

C15H15F2N3O3 — CID 128988278

IUPAC[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone
SMILESO=C(c1nn(-c2ccc(F)cc2)cc1O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C15H15F2N3O3/c16-9-1-3-11(4-2-9)20-7-13(22)14(18-20)15(23)19-6-10(17)5-12(19)8-21/h1-4,7,10,12,21-22H,5-6,8H2/t10-,12-/m0/s1
InChIKeyQXNXQFWHSCHQNH-JQWIXIFHSA-N
MW323.30 g/mol
LogP1.26
Rot. Bonds3

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

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone (PubChem CID 128988278) has the molecular formula C15H15F2N3O3 and a molecular weight of 323.30 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone
PubChem CID128988278
Molecular FormulaC15H15F2N3O3
Molecular Weight323.30 g/mol
Exact Mass323.11
IUPAC Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone
SMILESO=C(c1nn(-c2ccc(F)cc2)cc1O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C15H15F2N3O3/c16-9-1-3-11(4-2-9)20-7-13(22)14(18-20)15(23)19-6-10(17)5-12(19)8-21/h1-4,7,10,12,21-22H,5-6,8H2/t10-,12-/m0/s1
InChIKeyQXNXQFWHSCHQNH-JQWIXIFHSA-N
XLogP1.26
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone?
The IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone (CID 128988278) is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone?
The canonical SMILES for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone is O=C(c1nn(-c2ccc(F)cc2)cc1O)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone?
The InChIKey is QXNXQFWHSCHQNH-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H15F2N3O3/c16-9-1-3-11(4-2-9)20-7-13(22)14(18-20)15(23)19-6-10(17)5-12(19)8-21/h1-4,7,10,12,21-22H,5-6,8H2/t10-,12-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone?
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone has a molecular weight of 323.30 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone is sourced from PubChem (CID 128988278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).