2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one

C16H21N3OS — CID 47993168

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
SMILESCc1cc(C)n(C(C)C(=O)N2CCCC2c2cccs2)n1
InChIInChI=1S/C16H21N3OS/c1-11-10-12(2)19(17-11)13(3)16(20)18-8-4-6-14(18)15-7-5-9-21-15/h5,7,9-10,13-14H,4,6,8H2,1-3H3
InChIKeyKCXMUROFPTZZOK-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.49
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one

2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one (PubChem CID 47993168) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
PubChem CID47993168
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
SMILESCc1cc(C)n(C(C)C(=O)N2CCCC2c2cccs2)n1
InChIInChI=1S/C16H21N3OS/c1-11-10-12(2)19(17-11)13(3)16(20)18-8-4-6-14(18)15-7-5-9-21-15/h5,7,9-10,13-14H,4,6,8H2,1-3H3
InChIKeyKCXMUROFPTZZOK-UHFFFAOYSA-N
XLogP3.49
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51960032
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 124625829
2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 60953082
2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120984461
(6-methyl-3-pyridinyl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 29284515
(2R)-N-[(1R)-1-(5-methylfuran-2-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51957994
5-bromo-N-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]thiophene-2-carboxamide
CID 55822134
(2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94120095
2-(3,5-dimethylpyrazol-1-yl)-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 110906659
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one (CID 47993168) is 2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one is Cc1cc(C)n(C(C)C(=O)N2CCCC2c2cccs2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one?
The InChIKey is KCXMUROFPTZZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11-10-12(2)19(17-11)13(3)16(20)18-8-4-6-14(18)15-7-5-9-21-15/h5,7,9-10,13-14H,4,6,8H2,1-3H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one?
2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one has a molecular weight of 303.43 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 47993168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).