3-tert-butyl-4-(2-ethoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C26H26N4O3 — CID 58365290

IUPAC3-tert-butyl-4-(2-ethoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C26H26N4O3/c1-5-32-20-9-7-6-8-18(20)23-21-22(27-28-24(21)26(2,3)4)25(31)30(23)17-12-10-16(11-13-17)19-14-15-33-29-19/h6-15,23H,5H2,1-4H3,(H,27,28)
InChIKeyUFOSBJIKHIBKKU-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.51
Rot. Bonds5

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

3-tert-butyl-4-(2-ethoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365290) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-ethoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-(2-ethoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365290
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-tert-butyl-4-(2-ethoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C26H26N4O3/c1-5-32-20-9-7-6-8-18(20)23-21-22(27-28-24(21)26(2,3)4)25(31)30(23)17-12-10-16(11-13-17)19-14-15-33-29-19/h6-15,23H,5H2,1-4H3,(H,27,28)
InChIKeyUFOSBJIKHIBKKU-UHFFFAOYSA-N
XLogP5.51
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 ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[4-(2-methoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 3826960
3-tert-butyl-4-cyclohexyl-5-(4-isoxazol-3-ylphenyl)-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
CID 24970326
3-Tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58044908
3-Tert-butyl-4-(2-methoxyphenyl)-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58044921
3-(2-Hydroxyethyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58044953
3-Butyl-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58044957
3-Tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045022
3-Tert-butyl-4-(3-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045031
3-Tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045045
4-(2-Methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-pyridin-3-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 58045088
3-Tert-butyl-4-(2-chlorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045118
3-Tert-butyl-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045132

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-ethoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-4-(2-ethoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365290) is 3-tert-butyl-4-(2-ethoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-4-(2-ethoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-4-(2-ethoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 3-tert-butyl-4-(2-ethoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is UFOSBJIKHIBKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-5-32-20-9-7-6-8-18(20)23-21-22(27-28-24(21)26(2,3)4)25(31)30(23)17-12-10-16(11-13-17)19-14-15-33-29-19/h6-15,23H,5H2,1-4H3,(H,27,28).
What are the key properties of 3-tert-butyl-4-(2-ethoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-(2-ethoxyphenyl)-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 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-ethoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).