[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone

C16H22N4O2S — CID 56882248

IUPAC[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
SMILESCN(C)CC1(O)CCN(C(=O)c2cc(-c3cccs3)n(C)n2)C1
InChIInChI=1S/C16H22N4O2S/c1-18(2)10-16(22)6-7-20(11-16)15(21)12-9-13(19(3)17-12)14-5-4-8-23-14/h4-5,8-9,22H,6-7,10-11H2,1-3H3
InChIKeyVGISXYQCNVWNIX-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.29
Rot. Bonds4

About [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone

[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone (PubChem CID 56882248) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
PubChem CID56882248
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
SMILESCN(C)CC1(O)CCN(C(=O)c2cc(-c3cccs3)n(C)n2)C1
InChIInChI=1S/C16H22N4O2S/c1-18(2)10-16(22)6-7-20(11-16)15(21)12-9-13(19(3)17-12)14-5-4-8-23-14/h4-5,8-9,22H,6-7,10-11H2,1-3H3
InChIKeyVGISXYQCNVWNIX-UHFFFAOYSA-N
XLogP1.29
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone (CID 56882248) is [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone is CN(C)CC1(O)CCN(C(=O)c2cc(-c3cccs3)n(C)n2)C1.
What is the InChIKey of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone?
The InChIKey is VGISXYQCNVWNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-18(2)10-16(22)6-7-20(11-16)15(21)12-9-13(19(3)17-12)14-5-4-8-23-14/h4-5,8-9,22H,6-7,10-11H2,1-3H3.
What are the key properties of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone?
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone has a molecular weight of 334.45 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 56882248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).