3,5-dimethyl-4-[1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole

C23H24N4OS — CID 46366463

IUPAC3,5-dimethyl-4-[1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCc1noc(C)c1C1CCCN1Cc1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C23H24N4OS/c1-16-22(17(2)28-25-16)20-10-6-12-26(20)14-18-15-27(19-8-4-3-5-9-19)24-23(18)21-11-7-13-29-21/h3-5,7-9,11,13,15,20H,6,10,12,14H2,1-2H3
InChIKeyITOGMXDWRBGSOS-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.54
Rot. Bonds5

About 3,5-dimethyl-4-[1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole

3,5-dimethyl-4-[1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole (PubChem CID 46366463) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 3,5-dimethyl-4-[1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
PubChem CID46366463
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name3,5-dimethyl-4-[1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCc1noc(C)c1C1CCCN1Cc1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C23H24N4OS/c1-16-22(17(2)28-25-16)20-10-6-12-26(20)14-18-15-27(19-8-4-3-5-9-19)24-23(18)21-11-7-13-29-21/h3-5,7-9,11,13,15,20H,6,10,12,14H2,1-2H3
InChIKeyITOGMXDWRBGSOS-UHFFFAOYSA-N
XLogP5.54
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole (CID 46366463) is 3,5-dimethyl-4-[1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole is Cc1noc(C)c1C1CCCN1Cc1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of 3,5-dimethyl-4-[1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The InChIKey is ITOGMXDWRBGSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-16-22(17(2)28-25-16)20-10-6-12-26(20)14-18-15-27(19-8-4-3-5-9-19)24-23(18)21-11-7-13-29-21/h3-5,7-9,11,13,15,20H,6,10,12,14H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
3,5-dimethyl-4-[1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole has a molecular weight of 404.54 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole is sourced from PubChem (CID 46366463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).