1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone

C17H24N4OS — CID 97470984

IUPAC1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESCN(C)[C@@H]1CCN(C(=O)Cc2cccs2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H24N4OS/c1-19(2)15-6-7-21(17(22)10-14-5-4-8-23-14)16(15)9-13-11-18-20(3)12-13/h4-5,8,11-12,15-16H,6-7,9-10H2,1-3H3/t15-,16+/m1/s1
InChIKeyRATYLMYYLSLCIG-CVEARBPZSA-N
MW332.47 g/mol
LogP1.80
Rot. Bonds5

About 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone

1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 97470984) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID97470984
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESCN(C)[C@@H]1CCN(C(=O)Cc2cccs2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H24N4OS/c1-19(2)15-6-7-21(17(22)10-14-5-4-8-23-14)16(15)9-13-11-18-20(3)12-13/h4-5,8,11-12,15-16H,6-7,9-10H2,1-3H3/t15-,16+/m1/s1
InChIKeyRATYLMYYLSLCIG-CVEARBPZSA-N
XLogP1.80
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone (CID 97470984) is 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone is CN(C)[C@@H]1CCN(C(=O)Cc2cccs2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is RATYLMYYLSLCIG-CVEARBPZSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-19(2)15-6-7-21(17(22)10-14-5-4-8-23-14)16(15)9-13-11-18-20(3)12-13/h4-5,8,11-12,15-16H,6-7,9-10H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 332.47 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 97470984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).