5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one

C24H22N4O3S — CID 53043176

IUPAC5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one
SMILESCc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1ccn2nc(-c3cccs3)cc2c1=O
InChIInChI=1S/C24H22N4O3S/c1-15(2)30-18-8-6-17(7-9-18)23-25-20(16(3)31-23)14-27-10-11-28-21(24(27)29)13-19(26-28)22-5-4-12-32-22/h4-13,15H,14H2,1-3H3
InChIKeyCABHCPLLZYESFG-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.02
Rot. Bonds6

About 5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one

5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one (PubChem CID 53043176) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one
PubChem CID53043176
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one
SMILESCc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1ccn2nc(-c3cccs3)cc2c1=O
InChIInChI=1S/C24H22N4O3S/c1-15(2)30-18-8-6-17(7-9-18)23-25-20(16(3)31-23)14-27-10-11-28-21(24(27)29)13-19(26-28)22-5-4-12-32-22/h4-13,15H,14H2,1-3H3
InChIKeyCABHCPLLZYESFG-UHFFFAOYSA-N
XLogP5.02
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one (CID 53043176) is 5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one is Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1ccn2nc(-c3cccs3)cc2c1=O.
What is the InChIKey of 5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is CABHCPLLZYESFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-15(2)30-18-8-6-17(7-9-18)23-25-20(16(3)31-23)14-27-10-11-28-21(24(27)29)13-19(26-28)22-5-4-12-32-22/h4-13,15H,14H2,1-3H3.
What are the key properties of 5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one?
5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 446.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 53043176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).