1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone

C17H23N3O2S — CID 95736099

IUPAC1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
SMILESCOc1c([C@@H]2CCCN2C(=O)Cc2ccc(C)s2)c(C)nn1C
InChIInChI=1S/C17H23N3O2S/c1-11-7-8-13(23-11)10-15(21)20-9-5-6-14(20)16-12(2)18-19(3)17(16)22-4/h7-8,14H,5-6,9-10H2,1-4H3/t14-/m0/s1
InChIKeyUJQHFUMZGAXQFY-AWEZNQCLSA-N
MW333.46 g/mol
LogP3.01
Rot. Bonds4

About 1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone

1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone (PubChem CID 95736099) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
PubChem CID95736099
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
SMILESCOc1c([C@@H]2CCCN2C(=O)Cc2ccc(C)s2)c(C)nn1C
InChIInChI=1S/C17H23N3O2S/c1-11-7-8-13(23-11)10-15(21)20-9-5-6-14(20)16-12(2)18-19(3)17(16)22-4/h7-8,14H,5-6,9-10H2,1-4H3/t14-/m0/s1
InChIKeyUJQHFUMZGAXQFY-AWEZNQCLSA-N
XLogP3.01
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 95736080
1-[(2R)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-yloxyethanone
CID 95750442
[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95735934
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
(2-cyclopropyl-1,3-thiazol-5-yl)-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95736144
1-[(2R)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 97006918
[6-(dimethylamino)pyridazin-3-yl]-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95750435
(3-cyclopropylthiophen-2-yl)-[(2R)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95736113
1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 124941970
[(2R)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 95736074
(4-chloro-1-methylpyrrol-2-yl)-[(2R)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 97001743
1H-indazol-4-yl-[(2R)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95736031

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone (CID 95736099) is 1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone is COc1c([C@@H]2CCCN2C(=O)Cc2ccc(C)s2)c(C)nn1C.
What is the InChIKey of 1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
The InChIKey is UJQHFUMZGAXQFY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-11-7-8-13(23-11)10-15(21)20-9-5-6-14(20)16-12(2)18-19(3)17(16)22-4/h7-8,14H,5-6,9-10H2,1-4H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone has a molecular weight of 333.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 95736099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).