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

C26H26N4O3 — CID 58366149

IUPAC3-(2,2-dimethylpropyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2CC(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C26H26N4O3/c1-26(2,3)15-20-22-23(28-27-20)25(31)30(24(22)18-7-5-6-8-21(18)32-4)17-11-9-16(10-12-17)19-13-14-33-29-19/h5-14,24H,15H2,1-4H3,(H,27,28)
InChIKeyWWDHYUSDBHRABX-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.41
Rot. Bonds5

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

3-(2,2-dimethylpropyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58366149) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58366149
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-(2,2-dimethylpropyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2CC(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C26H26N4O3/c1-26(2,3)15-20-22-23(28-27-20)25(31)30(24(22)18-7-5-6-8-21(18)32-4)17-11-9-16(10-12-17)19-13-14-33-29-19/h5-14,24H,15H2,1-4H3,(H,27,28)
InChIKeyWWDHYUSDBHRABX-UHFFFAOYSA-N
XLogP5.41
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58366149) is 3-(2,2-dimethylpropyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1ccccc1C1c2c(n[nH]c2CC(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is WWDHYUSDBHRABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-26(2,3)15-20-22-23(28-27-20)25(31)30(24(22)18-7-5-6-8-21(18)32-4)17-11-9-16(10-12-17)19-13-14-33-29-19/h5-14,24H,15H2,1-4H3,(H,27,28).
What are the key properties of 3-(2,2-dimethylpropyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-(2,2-dimethylpropyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 442.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58366149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).