2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone

C17H20FN3O2 — CID 129345900

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C17H20FN3O2/c1-11-7-12(2)21(19-11)10-17(23)20-9-15(22)8-16(20)13-3-5-14(18)6-4-13/h3-7,15-16,22H,8-10H2,1-2H3/t15-,16+/m0/s1
InChIKeyCZTHFJFBHWYAGJ-JKSUJKDBSA-N
MW317.36 g/mol
LogP1.97
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 129345900) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
PubChem CID129345900
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C17H20FN3O2/c1-11-7-12(2)21(19-11)10-17(23)20-9-15(22)8-16(20)13-3-5-14(18)6-4-13/h3-7,15-16,22H,8-10H2,1-2H3/t15-,16+/m0/s1
InChIKeyCZTHFJFBHWYAGJ-JKSUJKDBSA-N
XLogP1.97
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone (CID 129345900) is 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone is Cc1cc(C)n(CC(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is CZTHFJFBHWYAGJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-11-7-12(2)21(19-11)10-17(23)20-9-15(22)8-16(20)13-3-5-14(18)6-4-13/h3-7,15-16,22H,8-10H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 317.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129345900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).