[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone

C18H26N4OS — CID 70714899

IUPAC[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
SMILESCCC[C@@H]1CN(C(=O)c2cc(-c3cccs3)n(C)n2)C[C@H]1N(C)C
InChIInChI=1S/C18H26N4OS/c1-5-7-13-11-22(12-16(13)20(2)3)18(23)14-10-15(21(4)19-14)17-8-6-9-24-17/h6,8-10,13,16H,5,7,11-12H2,1-4H3/t13-,16-/m1/s1
InChIKeyPYNGBTZEECMNHA-CZUORRHYSA-N
MW346.50 g/mol
LogP2.95
Rot. Bonds5

About [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone

[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone (PubChem CID 70714899) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
PubChem CID70714899
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
SMILESCCC[C@@H]1CN(C(=O)c2cc(-c3cccs3)n(C)n2)C[C@H]1N(C)C
InChIInChI=1S/C18H26N4OS/c1-5-7-13-11-22(12-16(13)20(2)3)18(23)14-10-15(21(4)19-14)17-8-6-9-24-17/h6,8-10,13,16H,5,7,11-12H2,1-4H3/t13-,16-/m1/s1
InChIKeyPYNGBTZEECMNHA-CZUORRHYSA-N
XLogP2.95
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone?
The IUPAC name of [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone (CID 70714899) is [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone is CCC[C@@H]1CN(C(=O)c2cc(-c3cccs3)n(C)n2)C[C@H]1N(C)C.
What is the InChIKey of [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone?
The InChIKey is PYNGBTZEECMNHA-CZUORRHYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-5-7-13-11-22(12-16(13)20(2)3)18(23)14-10-15(21(4)19-14)17-8-6-9-24-17/h6,8-10,13,16H,5,7,11-12H2,1-4H3/t13-,16-/m1/s1.
What are the key properties of [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone?
[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone has a molecular weight of 346.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 70714899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).