4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole

C17H20N4OS — CID 56780474

IUPAC4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
SMILESCc1cnn(CC2CCCN2Cc2coc(-c3cccs3)n2)c1
InChIInChI=1S/C17H20N4OS/c1-13-8-18-21(9-13)11-15-4-2-6-20(15)10-14-12-22-17(19-14)16-5-3-7-23-16/h3,5,7-9,12,15H,2,4,6,10-11H2,1H3
InChIKeyZENAVBRTERWJAQ-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.57
Rot. Bonds5

About 4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole

4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole (PubChem CID 56780474) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
PubChem CID56780474
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
SMILESCc1cnn(CC2CCCN2Cc2coc(-c3cccs3)n2)c1
InChIInChI=1S/C17H20N4OS/c1-13-8-18-21(9-13)11-15-4-2-6-20(15)10-14-12-22-17(19-14)16-5-3-7-23-16/h3,5,7-9,12,15H,2,4,6,10-11H2,1H3
InChIKeyZENAVBRTERWJAQ-UHFFFAOYSA-N
XLogP3.57
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole (CID 56780474) is 4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole is Cc1cnn(CC2CCCN2Cc2coc(-c3cccs3)n2)c1.
What is the InChIKey of 4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is ZENAVBRTERWJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-13-8-18-21(9-13)11-15-4-2-6-20(15)10-14-12-22-17(19-14)16-5-3-7-23-16/h3,5,7-9,12,15H,2,4,6,10-11H2,1H3.
What are the key properties of 4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole?
4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 328.44 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 56780474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).