[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone

C17H21N3O — CID 126440527

IUPAC[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)n1
InChIInChI=1S/C17H21N3O/c1-17(2)12-20(16(21)15-9-10-19(3)18-15)11-14(17)13-7-5-4-6-8-13/h4-10,14H,11-12H2,1-3H3/t14-/m0/s1
InChIKeyJURCOUQORHRAFF-AWEZNQCLSA-N
MW283.38 g/mol
LogP2.69
Rot. Bonds2

About [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone

[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 126440527) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID126440527
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)n1
InChIInChI=1S/C17H21N3O/c1-17(2)12-20(16(21)15-9-10-19(3)18-15)11-14(17)13-7-5-4-6-8-13/h4-10,14H,11-12H2,1-3H3/t14-/m0/s1
InChIKeyJURCOUQORHRAFF-AWEZNQCLSA-N
XLogP2.69
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 124588883
(3,5-dimethylimidazol-4-yl)-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methanone
CID 126441051
(2-amino-1,3-thiazol-4-yl)-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methanone
CID 126451698
[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 124569564
[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 124570113
[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 124588870
[3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone
CID 119067641
(3-methylazetidin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 123809651
(2,4-dimethyl-1,3-oxazol-5-yl)-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methanone
CID 124588885
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122961
[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 124588881
5-[(4R)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 126427938

Frequently Asked Questions

What is the IUPAC name of [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 126440527) is [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)n1.
What is the InChIKey of [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is JURCOUQORHRAFF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O/c1-17(2)12-20(16(21)15-9-10-19(3)18-15)11-14(17)13-7-5-4-6-8-13/h4-10,14H,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 283.38 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 126440527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).