[(2S,4S)-4-fluoro-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol

C13H22FN3O — CID 128983330

IUPAC[(2S,4S)-4-fluoro-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol
SMILESCc1nn(C(C)C)cc1CN1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C13H22FN3O/c1-9(2)17-6-11(10(3)15-17)5-16-7-12(14)4-13(16)8-18/h6,9,12-13,18H,4-5,7-8H2,1-3H3/t12-,13-/m0/s1
InChIKeyIXYDHCFZOKTRGK-STQMWFEESA-N
MW255.34 g/mol
LogP1.68
Rot. Bonds4

About [(2S,4S)-4-fluoro-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol

[(2S,4S)-4-fluoro-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol (PubChem CID 128983330) has the molecular formula C13H22FN3O and a molecular weight of 255.34 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol
PubChem CID128983330
Molecular FormulaC13H22FN3O
Molecular Weight255.34 g/mol
Exact Mass255.17
IUPAC Name[(2S,4S)-4-fluoro-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol
SMILESCc1nn(C(C)C)cc1CN1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C13H22FN3O/c1-9(2)17-6-11(10(3)15-17)5-16-7-12(14)4-13(16)8-18/h6,9,12-13,18H,4-5,7-8H2,1-3H3/t12-,13-/m0/s1
InChIKeyIXYDHCFZOKTRGK-STQMWFEESA-N
XLogP1.68
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.68
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-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4S)-4-fluoro-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol (CID 128983330) is [(2S,4S)-4-fluoro-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-4-fluoro-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4S)-4-fluoro-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol is Cc1nn(C(C)C)cc1CN1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of [(2S,4S)-4-fluoro-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol?
The InChIKey is IXYDHCFZOKTRGK-STQMWFEESA-N. The full InChI is InChI=1S/C13H22FN3O/c1-9(2)17-6-11(10(3)15-17)5-16-7-12(14)4-13(16)8-18/h6,9,12-13,18H,4-5,7-8H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol?
[(2S,4S)-4-fluoro-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol has a molecular weight of 255.34 g/mol, XLogP of 1.68, 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-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 128983330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).