1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

C17H23N3OS — CID 95605895

IUPAC1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESCc1cc(C)n(C[C@H]2CCCN2C(=O)CCc2ccsc2)n1
InChIInChI=1S/C17H23N3OS/c1-13-10-14(2)20(18-13)11-16-4-3-8-19(16)17(21)6-5-15-7-9-22-12-15/h7,9-10,12,16H,3-6,8,11H2,1-2H3/t16-/m1/s1
InChIKeyGQYQQGINCFAIBW-MRXNPFEDSA-N
MW317.46 g/mol
LogP3.19
Rot. Bonds5

About 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 95605895) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID95605895
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESCc1cc(C)n(C[C@H]2CCCN2C(=O)CCc2ccsc2)n1
InChIInChI=1S/C17H23N3OS/c1-13-10-14(2)20(18-13)11-16-4-3-8-19(16)17(21)6-5-15-7-9-22-12-15/h7,9-10,12,16H,3-6,8,11H2,1-2H3/t16-/m1/s1
InChIKeyGQYQQGINCFAIBW-MRXNPFEDSA-N
XLogP3.19
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95605886
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 56778992
1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95766711
1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95605851
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 56779478
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 56779489
3-[(2S)-1-(3-thiophen-3-ylpropanoyl)piperidin-2-yl]propanoic acid
CID 124699593
4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one
CID 124940123
3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66262558
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 56778972
3-thiophen-3-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 95978340
2-(tert-butylamino)-1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95766721

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 95605895) is 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is Cc1cc(C)n(C[C@H]2CCCN2C(=O)CCc2ccsc2)n1.
What is the InChIKey of 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is GQYQQGINCFAIBW-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-13-10-14(2)20(18-13)11-16-4-3-8-19(16)17(21)6-5-15-7-9-22-12-15/h7,9-10,12,16H,3-6,8,11H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 317.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 95605895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).