2-(3-chloro-4-ethoxyphenyl)-5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one

C27H25ClN4O4 — CID 15988318

IUPAC2-(3-chloro-4-ethoxyphenyl)-5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
SMILESCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5OCC)oc4C)ccn3n2)cc1Cl
InChIInChI=1S/C27H25ClN4O4/c1-4-34-24-9-7-6-8-19(24)26-29-22(17(3)36-26)16-31-12-13-32-23(27(31)33)15-21(30-32)18-10-11-25(35-5-2)20(28)14-18/h6-15H,4-5,16H2,1-3H3
InChIKeyOQUUBOUHDJLQHQ-UHFFFAOYSA-N
MW504.97 g/mol
LogP5.63
Rot. Bonds8

About 2-(3-chloro-4-ethoxyphenyl)-5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one

2-(3-chloro-4-ethoxyphenyl)-5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 15988318) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is 2-(3-chloro-4-ethoxyphenyl)-5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-(3-chloro-4-ethoxyphenyl)-5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
PubChem CID15988318
Molecular FormulaC27H25ClN4O4
Molecular Weight504.97 g/mol
Exact Mass504.16
IUPAC Name2-(3-chloro-4-ethoxyphenyl)-5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
SMILESCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5OCC)oc4C)ccn3n2)cc1Cl
InChIInChI=1S/C27H25ClN4O4/c1-4-34-24-9-7-6-8-19(24)26-29-22(17(3)36-26)16-31-12-13-32-23(27(31)33)15-21(30-32)18-10-11-25(35-5-2)20(28)14-18/h6-15H,4-5,16H2,1-3H3
InChIKeyOQUUBOUHDJLQHQ-UHFFFAOYSA-N
XLogP5.63
TPSA83.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-ethoxyphenyl)-5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-(3-chloro-4-ethoxyphenyl)-5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one (CID 15988318) is 2-(3-chloro-4-ethoxyphenyl)-5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-(3-chloro-4-ethoxyphenyl)-5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-(3-chloro-4-ethoxyphenyl)-5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one is CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5OCC)oc4C)ccn3n2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-ethoxyphenyl)-5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is OQUUBOUHDJLQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-4-34-24-9-7-6-8-19(24)26-29-22(17(3)36-26)16-31-12-13-32-23(27(31)33)15-21(30-32)18-10-11-25(35-5-2)20(28)14-18/h6-15H,4-5,16H2,1-3H3.
What are the key properties of 2-(3-chloro-4-ethoxyphenyl)-5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one?
2-(3-chloro-4-ethoxyphenyl)-5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 504.97 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-ethoxyphenyl)-5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 15988318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).