5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H35N3O4 — CID 43859259

IUPAC5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(OCCC(C)C)c(OC)c2)N(C(C)(C)C)C3=O)cc1
InChIInChI=1S/C28H35N3O4/c1-17(2)14-15-35-21-13-10-19(16-22(21)34-7)26-23-24(18-8-11-20(33-6)12-9-18)29-30-25(23)27(32)31(26)28(3,4)5/h8-13,16-17,26H,14-15H2,1-7H3,(H,29,30)
InChIKeyMZJUQGBOGYRDAO-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.86
Rot. Bonds8

About 5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43859259) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43859259
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(OCCC(C)C)c(OC)c2)N(C(C)(C)C)C3=O)cc1
InChIInChI=1S/C28H35N3O4/c1-17(2)14-15-35-21-13-10-19(16-22(21)34-7)26-23-24(18-8-11-20(33-6)12-9-18)29-30-25(23)27(32)31(26)28(3,4)5/h8-13,16-17,26H,14-15H2,1-7H3,(H,29,30)
InChIKeyMZJUQGBOGYRDAO-UHFFFAOYSA-N
XLogP5.86
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859232
4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859246
5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858152
5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856007
4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857112
4-(4-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859135
4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858666
3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555111
5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859231
5-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859334
3-(5-chloro-2-hydroxyphenyl)-5-(2-hydroxyethyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669439
3-(5-chloro-2-hydroxyphenyl)-5-(2-methoxyethyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669541

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43859259) is 5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(c2ccc(OCCC(C)C)c(OC)c2)N(C(C)(C)C)C3=O)cc1.
What is the InChIKey of 5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is MZJUQGBOGYRDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-17(2)14-15-35-21-13-10-19(16-22(21)34-7)26-23-24(18-8-11-20(33-6)12-9-18)29-30-25(23)27(32)31(26)28(3,4)5/h8-13,16-17,26H,14-15H2,1-7H3,(H,29,30).
What are the key properties of 5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 477.61 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43859259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).