[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone

C16H18FN3O3 — CID 129345913

IUPAC[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone
SMILESCOc1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)nn1C
InChIInChI=1S/C16H18FN3O3/c1-19-15(23-2)8-13(18-19)16(22)20-9-12(21)7-14(20)10-3-5-11(17)6-4-10/h3-6,8,12,14,21H,7,9H2,1-2H3/t12-,14+/m0/s1
InChIKeyCJJFGRNEQRTFFW-GXTWGEPZSA-N
MW319.34 g/mol
LogP1.52
Rot. Bonds3

About [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone

[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone (PubChem CID 129345913) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone
PubChem CID129345913
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone
SMILESCOc1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)nn1C
InChIInChI=1S/C16H18FN3O3/c1-19-15(23-2)8-13(18-19)16(22)20-9-12(21)7-14(20)10-3-5-11(17)6-4-10/h3-6,8,12,14,21H,7,9H2,1-2H3/t12-,14+/m0/s1
InChIKeyCJJFGRNEQRTFFW-GXTWGEPZSA-N
XLogP1.52
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 100671019
(2,6-dimethylpyrimidin-4-yl)-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129346647
(2,6-dimethylpyrimidin-4-yl)-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129346644
(3-fluoro-4-methoxyphenyl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129352486
(5-ethyl-1H-pyrazol-3-yl)-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129346225
(1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100670652
5-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one
CID 100670755
[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1-pentan-3-ylpyrazol-3-yl)methanone
CID 100670956
[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-propan-2-yloxy-2-pyridinyl)methanone
CID 100666286
(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100671425
4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]benzamide
CID 129352211
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348463

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone (CID 129345913) is [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone is COc1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)nn1C.
What is the InChIKey of [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone?
The InChIKey is CJJFGRNEQRTFFW-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-19-15(23-2)8-13(18-19)16(22)20-9-12(21)7-14(20)10-3-5-11(17)6-4-10/h3-6,8,12,14,21H,7,9H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone?
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone has a molecular weight of 319.34 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 129345913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).