4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H22N4O4 — CID 58045202

IUPAC4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccccc2OC)N(c2ccc(-c4ccon4)cc2)C3=O)cc1
InChIInChI=1S/C28H22N4O4/c1-34-20-13-9-18(10-14-20)25-24-26(30-29-25)28(33)32(27(24)21-5-3-4-6-23(21)35-2)19-11-7-17(8-12-19)22-15-16-36-31-22/h3-16,27H,1-2H3,(H,29,30)
InChIKeyURYXFEVCDJUASP-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.50
Rot. Bonds6

About 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 58045202) has the molecular formula C28H22N4O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID58045202
Molecular FormulaC28H22N4O4
Molecular Weight478.51 g/mol
Exact Mass478.16
IUPAC Name4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccccc2OC)N(c2ccc(-c4ccon4)cc2)C3=O)cc1
InChIInChI=1S/C28H22N4O4/c1-34-20-13-9-18(10-14-20)25-24-26(30-29-25)28(33)32(27(24)21-5-3-4-6-23(21)35-2)19-11-7-17(8-12-19)22-15-16-36-31-22/h3-16,27H,1-2H3,(H,29,30)
InChIKeyURYXFEVCDJUASP-UHFFFAOYSA-N
XLogP5.50
TPSA93.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 58045202) is 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(c2ccccc2OC)N(c2ccc(-c4ccon4)cc2)C3=O)cc1.
What is the InChIKey of 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is URYXFEVCDJUASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4/c1-34-20-13-9-18(10-14-20)25-24-26(30-29-25)28(33)32(27(24)21-5-3-4-6-23(21)35-2)19-11-7-17(8-12-19)22-15-16-36-31-22/h3-16,27H,1-2H3,(H,29,30).
What are the key properties of 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 478.51 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 58045202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).