1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C17H23N3OS — CID 94117715

IUPAC1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC[C@H]1c1ccsc1
InChIInChI=1S/C17H23N3OS/c1-12-15(13(2)19(3)18-12)6-7-17(21)20-9-4-5-16(20)14-8-10-22-11-14/h8,10-11,16H,4-7,9H2,1-3H3/t16-/m0/s1
InChIKeyHRDYCNCXDACMEG-INIZCTEOSA-N
MW317.46 g/mol
LogP3.39
Rot. Bonds4

About 1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 94117715) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID94117715
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC[C@H]1c1ccsc1
InChIInChI=1S/C17H23N3OS/c1-12-15(13(2)19(3)18-12)6-7-17(21)20-9-4-5-16(20)14-8-10-22-11-14/h8,10-11,16H,4-7,9H2,1-3H3/t16-/m0/s1
InChIKeyHRDYCNCXDACMEG-INIZCTEOSA-N
XLogP3.39
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-phenylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 30664822
1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42940608
3-thiophen-3-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 95978340
2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one
CID 136804359
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 56816814
1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94616521
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94627552
1-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70729927
1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95981062
4-methyl-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]pentan-1-one
CID 51948019
1-[2-(furan-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 131897278
methyl 5-oxo-5-(2-thiophen-3-ylpyrrolidin-1-yl)pentanoate
CID 86792913

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 94117715) is 1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@H]1c1ccsc1.
What is the InChIKey of 1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is HRDYCNCXDACMEG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-12-15(13(2)19(3)18-12)6-7-17(21)20-9-4-5-16(20)14-8-10-22-11-14/h8,10-11,16H,4-7,9H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 317.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 94117715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).