[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone

C18H22FN3O2 — CID 129346282

IUPAC[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)cnn1C(C)C
InChIInChI=1S/C18H22FN3O2/c1-11(2)22-12(3)16(9-20-22)18(24)21-10-15(23)8-17(21)13-5-4-6-14(19)7-13/h4-7,9,11,15,17,23H,8,10H2,1-3H3/t15-,17+/m0/s1
InChIKeySKQQHCJSISWEAE-DOTOQJQBSA-N
MW331.39 g/mol
LogP2.86
Rot. Bonds3

About [(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone

[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone (PubChem CID 129346282) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is [(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone
PubChem CID129346282
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)cnn1C(C)C
InChIInChI=1S/C18H22FN3O2/c1-11(2)22-12(3)16(9-20-22)18(24)21-10-15(23)8-17(21)13-5-4-6-14(19)7-13/h4-7,9,11,15,17,23H,8,10H2,1-3H3/t15-,17+/m0/s1
InChIKeySKQQHCJSISWEAE-DOTOQJQBSA-N
XLogP2.86
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethyl-6-methylpyridazin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129481641
[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 129481566
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 129481668
(3-chloro-4-pyridinyl)-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129481674
[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 129482041
(1,3-dimethylpyrrol-2-yl)-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 128990038
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone
CID 129352310
(2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100719228
[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 129345875
[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 128989989
(3,5-difluoro-2-pyridinyl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129481410
4-[2-(3-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile
CID 128964177

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone (CID 129346282) is [(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone is Cc1c(C(=O)N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)cnn1C(C)C.
What is the InChIKey of [(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone?
The InChIKey is SKQQHCJSISWEAE-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-11(2)22-12(3)16(9-20-22)18(24)21-10-15(23)8-17(21)13-5-4-6-14(19)7-13/h4-7,9,11,15,17,23H,8,10H2,1-3H3/t15-,17+/m0/s1.
What are the key properties of [(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone?
[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone has a molecular weight of 331.39 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 129346282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).