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

C25H24N4O3 — CID 58045031

IUPAC3-tert-butyl-4-(3-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1cccc(C2c3c(n[nH]c3C(C)(C)C)C(=O)N2c2ccc(-c3ccon3)cc2)c1
InChIInChI=1S/C25H24N4O3/c1-25(2,3)23-20-21(26-27-23)24(30)29(22(20)16-6-5-7-18(14-16)31-4)17-10-8-15(9-11-17)19-12-13-32-28-19/h5-14,22H,1-4H3,(H,26,27)
InChIKeyINLMKXWHMSJYJZ-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.12
Rot. Bonds4

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

3-tert-butyl-4-(3-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58045031) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-tert-butyl-4-(3-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-(3-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58045031
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name3-tert-butyl-4-(3-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1cccc(C2c3c(n[nH]c3C(C)(C)C)C(=O)N2c2ccc(-c3ccon3)cc2)c1
InChIInChI=1S/C25H24N4O3/c1-25(2,3)23-20-21(26-27-23)24(30)29(22(20)16-6-5-7-18(14-16)31-4)17-10-8-15(9-11-17)19-12-13-32-28-19/h5-14,22H,1-4H3,(H,26,27)
InChIKeyINLMKXWHMSJYJZ-UHFFFAOYSA-N
XLogP5.12
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58045031) is 3-tert-butyl-4-(3-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-tert-butyl-4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1cccc(C2c3c(n[nH]c3C(C)(C)C)C(=O)N2c2ccc(-c3ccon3)cc2)c1.
What is the InChIKey of 3-tert-butyl-4-(3-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is INLMKXWHMSJYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-25(2,3)23-20-21(26-27-23)24(30)29(22(20)16-6-5-7-18(14-16)31-4)17-10-8-15(9-11-17)19-12-13-32-28-19/h5-14,22H,1-4H3,(H,26,27).
What are the key properties of 3-tert-butyl-4-(3-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-(3-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 428.49 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(3-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58045031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).